Mrv2104 06072104292D          

 14 14  0  0  0  0            999 V2000
10017.751910017.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.611110019.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.325110019.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.041210019.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.755310019.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.041210020.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.896910019.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.182510019.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.467910019.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.467910018.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.182310017.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.896910018.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.182210016.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.898110016.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001168

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CCC(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

> <INCHI_KEY>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002342741916397

> <JCHEM_AVERAGE_POLARIZABILITY>
19.86026054661764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.5943261829999997

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.946560494761734

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9524008986487043

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892121858205717

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
50.41070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homovanillinic acid

> <JCHEM_VEBER_RULE>
0

$$$$