Mrv1909 04172015362D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.0312    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15666

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC(=O)OCC#CI

> <INCHI_IDENTIFIER>
InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

> <INCHI_KEY>
WYVVKGNFXHOCQV-UHFFFAOYSA-N

> <FORMULA>
C8H12INO2

> <MOLECULAR_WEIGHT>
281.0909

> <EXACT_MASS>
280.991272053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.0209459631041945e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12316667451087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-iodoprop-2-yn-1-yl N-butylcarbamate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.5439000000000007

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.395671745814187

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.803200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodopropynyl butylcarbamate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iodopropynyl butylcarbamate

> <SYNONYMS>
3-iodo-2-propyn-1-yl N-butylcarbamate; 3-iodo-2-propynyl butylcarbamate; 3-iodoprop-2-yn-1-yl butylcarbamate; 3-iodoprop-2-ynyl butylcarbamate; butyl-3-iodo-2-propynylcarbamate; Iodocarbe; Iodopropynyl butyl carbamate; IPBC

> <PRODUCTS>
Antibacterial Wet Wipes; Antibacterial wipes

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