Mrv1909 03052002322D          

 15 14  0  0  0  0            999 V2000
   -0.3567   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.4454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7874    0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.2707    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -1.1633    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  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
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  CHG  2   5  -1  15   1
M  ISO  1  10 131
M  END
> <DATABASE_ID>
DB09382

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C(=O)CNC(=O)C1=C([131I])C=CC=C1

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

> <INCHI_KEY>
XYITYKDGJLHYPW-UDYUCQKZSA-M

> <FORMULA>
C9H7INNaO3

> <MOLECULAR_WEIGHT>
331.055

> <EXACT_MASS>
330.93848654

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.018805021092394705

> <JCHEM_AVERAGE_POLARIZABILITY>
22.442727778873135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-{[2-(¹³¹I)iodophenyl]formamido}acetate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4544899626666665

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.605831588811062

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6524442101532038

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6680057814217681

> <JCHEM_POLAR_SURFACE_AREA>
69.22999999999999

> <JCHEM_REFRACTIVITY>
70.31730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodohippurate sodium i-131

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09382

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iodohippurate sodium I-131

> <SYNONYMS>
Iodohippurate sodium I 131; Iodohippurate sodium I131; Sodium iodohippurate (131 I); Sodium iodohippurate (131I)

> <INTERNATIONAL_BRANDS>
Hippuran I131; Hippuran-131; Hipputope

$$$$