Mrv0541 02241205172D          

  6  6  0  0  0  0            999 V2000
    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
    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 As  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001114

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=[As]C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5As/c1-2-4-6-5-3-1/h1-5H

> <INCHI_KEY>
XRFXFAVKXJREHL-UHFFFAOYSA-N

> <FORMULA>
C5H5As

> <MOLECULAR_WEIGHT>
140.0148

> <EXACT_MASS>
139.960721577

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.532853757956275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
arsinine

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
2.0871

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
21.751

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsabenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1294

> <NAME>
Arsabenzene

> <CAS>
289-31-6

> <SYNONYMS>
Arsenin

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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