Mrv0541 02241204352D          

 20 20  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001115

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)C1=CC=C(C=C1)[As](SCC(O)=O)SCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12AsNO5S2/c13-11(18)7-1-3-8(4-2-7)12(19-5-9(14)15)20-6-10(16)17/h1-4H,5-6H2,(H2,13,18)(H,14,15)(H,16,17)

> <INCHI_KEY>
YBQWEUNEYYXYOI-UHFFFAOYSA-N

> <FORMULA>
C11H12AsNO5S2

> <MOLECULAR_WEIGHT>
377.268

> <EXACT_MASS>
376.937285296

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.04134918239198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(4-carbamoylphenyl)[(carboxymethyl)sulfanyl]arsanyl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.7568999999999999

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.626983057583944

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.955821468502334

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2804829146742382

> <JCHEM_POLAR_SURFACE_AREA>
117.69000000000003

> <JCHEM_REFRACTIVITY>
73.7023

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsenamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1295

> <NAME>
Arsenamide

> <CAS>
531-72-6

> <SYNONYMS>
4-Carbamylphenyl bis(carboxymethylthio)arsenite; 4-Carbamylphenyl biscarboxymethylthioarsenite; Bis(carboxymethylmercapto)(p-carbamylphenyl)-arsine; Capariside; Caparsolate; Dithioglycolyl p-arsenobenzamide; P-(bis(carboxymethylmercapto)arsino)benzamide; Thiacetarsamide; Thiacetarsamidum; Thioarsenite

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

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