Mrv2104 04282314102D          

 22 23  0  0  0  0            999 V2000
    6.3284   -8.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -3.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616  -10.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -8.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -8.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -7.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -7.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -6.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -8.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -9.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401   -5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850  -10.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -5.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401   -5.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166  -10.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -4.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850  -10.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166  -10.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049  -11.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -9.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -8.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002890

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N(C(=O)CCC1=CC=C(O)C=C1)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21)

> <INCHI_KEY>
DLFOKZQWYFNKCL-UHFFFAOYSA-N

> <FORMULA>
C16H15NO4

> <MOLECULAR_WEIGHT>
285.299

> <EXACT_MASS>
285.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002058008629832613

> <JCHEM_AVERAGE_POLARIZABILITY>
28.720869993088048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(4-hydroxyphenyl)propanamido]benzoic acid

> <JCHEM_LOGP>
3.4938822543333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.505250338266956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.560437620879837

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159429258096568

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
79.48100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyphenyl propamidobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$