Mrv0541 11271416532D          

  5  5  0  0  0  0            999 V2000
    0.0000    0.6348    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    0.1498    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
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001122

> <DATABASE_NAME>
chemdb

> <SMILES>
[AsH]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5As/c1-2-4-5-3-1/h1-5H

> <INCHI_KEY>
NXHAKHHKDBVHPV-UHFFFAOYSA-N

> <FORMULA>
C4H5As

> <MOLECULAR_WEIGHT>
128.0041

> <EXACT_MASS>
127.960721577

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.439645573844654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-arsole

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.8919999999999999

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.1074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1302

> <NAME>
Arsole

> <CAS>
287-77-4

> <SYNONYMS>
1H-Arsol; 1H-Arsole; Arsacyclopentadiene; Arsenole

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

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