Mrv2104 06072104332D          

 15 15  0  0  0  0            999 V2000
   -5.6792    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    2.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082   -0.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001384

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CNC(=O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c11-6-1-5(2-7(12)3-6)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

> <INCHI_KEY>
RJGLFRQXIDISBX-UHFFFAOYSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.173

> <EXACT_MASS>
211.048072394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0284560315266909

> <JCHEM_AVERAGE_POLARIZABILITY>
19.461727548607687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,5-dihydroxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-0.08158515900000003

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.562497443295802

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.970498539592333

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5210434683260423

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
50.079499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3,5-dihydroxyphenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$