Mrv0541 02231216372D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03002

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <INCHI_KEY>
VSMDINRNYYEDRN-UHFFFAOYSA-N

> <FORMULA>
C6H5IO

> <MOLECULAR_WEIGHT>
220.0078

> <EXACT_MASS>
219.938508202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007882299330415881

> <JCHEM_AVERAGE_POLARIZABILITY>
15.223495518862748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodophenol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5986249726666664

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099910274899514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.263226837484601

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.40140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03002

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
p-Iodophenol

> <SYNONYMS>
4-iodophenol

$$$$