Mrv0541 02241205252D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1802

> <DATABASE_NAME>
t3db

> <SMILES>
CCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3

> <INCHI_KEY>
CYNYIHKIEHGYOZ-UHFFFAOYSA-N

> <FORMULA>
C3H7Br

> <MOLECULAR_WEIGHT>
122.992

> <EXACT_MASS>
121.973112871

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.491818073851377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromopropane

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.9008403996666665

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.5684

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1802

> <NAME>
1-Bromopropane

> <CAS>
106-94-5

> <SYNONYMS>
1-BROMO-PROPANE; Bromo propane; Bromopropane; n-C3H7Br; N-propyl bromide; Propyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

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