Mrv2104 03172208522D          

 15 15  0  0  0  0            999 V2000
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002393

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=N)NC(C(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)

> <INCHI_KEY>
GSHIDXLOTQDUAV-UHFFFAOYNA-N

> <FORMULA>
C9H10N2O4

> <MOLECULAR_WEIGHT>
210.189

> <EXACT_MASS>
210.06405681

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0025676433247641

> <JCHEM_AVERAGE_POLARIZABILITY>
19.40656889940241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(C-hydroxycarbonimidoyl)amino]-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.7608258684932185

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4282400955090377

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3930752769571533

> <JCHEM_PKA_STRONGEST_BASIC>
14.089786630165063

> <JCHEM_POLAR_SURFACE_AREA>
113.64000000000001

> <JCHEM_REFRACTIVITY>
61.3993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(C-hydroxycarbonimidoylamino)(4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$