Mrv0541 02241205292D          

 15 15  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001113

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)NC1=CC(=CC=C1O)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)

> <INCHI_KEY>
ODFJOVXVLFUVNQ-UHFFFAOYSA-N

> <FORMULA>
C8H10AsNO5

> <MOLECULAR_WEIGHT>
275.0903

> <EXACT_MASS>
274.977493852

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.45276584328502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-acetamido-4-hydroxyphenyl)arsonic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.03050000000000019

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486623153311998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5535356921896244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5106262412415346

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
48.890299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amoebal

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1293

> <NAME>
Acetarsol

> <CAS>
97-44-9

> <SYNONYMS>
3-acetamido-4-Hydroxy-phenylarsonic acid; 3-acetamido-4-Hydroxybenzenearsonic acid; 3-acetamido-4-Hydroxyphenylarsonic acid; 3-Acetamido-4-hydroxyphenylarsonsaeure; 3-acetylamino-4-Hydroxyphenylarsonic acid; Acetamino-hydroxyphenyl-arsonsaeure; Acetarsone; Acetphenarsine; Amarsan; Amoebal; Arsaphen; Devegan; Disparicida; Dynarsan; Ginarsol; Gynoplix; Kharophen; Kubarsol; Limarsol; Malagride; Mexyl; Monargan; N-Acetyl-4-hydroxy-m-arsanilic acid

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Amide; Organometallic; Drug; Synthetic Compound

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