Mrv1652306091719012D          

 14 14  0  0  0  0            999 V2000
   10.9326  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326  -11.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180  -11.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036  -11.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3615  -10.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0760   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049   -9.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905  -11.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -8.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180  -12.2756    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 14  4  1  0  0  0  0
M  ISO  1  14 123
M  END
> <DATABASE_ID>
DBMET01492

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)C1=CC=CC([123I])=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8INO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/i10-4

> <INCHI_KEY>
JFJVYCLGHWPODH-YWNMBFHISA-N

> <FORMULA>
C9H8INO3

> <MOLECULAR_WEIGHT>
301.073

> <EXACT_MASS>
300.956016066

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
22.939259408747965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(¹²³I)iodophenyl]formamido}acetic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.4544899626666665

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.761651516108394

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.664998477754568

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3690124021519892

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
59.4802

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3-(¹²³I)iodophenyl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01492

> <NAME>
m-Iodohippuric acid

$$$$