Mrv0541 02241205042D          

 14 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    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    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1104

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)NC1=CC=C(C=C1)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10AsNO4/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)14/h2-5H,1H3,(H,10,11)(H2,12,13,14)

> <INCHI_KEY>
LTGKKKITNWDUCD-UHFFFAOYSA-N

> <FORMULA>
C8H10AsNO4

> <MOLECULAR_WEIGHT>
259.0909

> <EXACT_MASS>
258.98257923

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.704475882964694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-acetamidophenyl)arsonic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.25390000000000024

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.824331444740066

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.508234123287247

> <JCHEM_PKA_STRONGEST_BASIC>
-4.408424486348401

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
46.9094

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsacetin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1104

> <NAME>
Barium ferrate

> <CAS>
13773-23-4

> <SYNONYMS>
(4-(acetylamino)Phenyl)arsonic acid; 4-Acetamidophenylarsonic acid; Barium ferric acid; N-Acetylarsanilic acid

> <TYPES>
Inorganic Compound; Arsenic Compound; Organic Compound; Amine; Barium Compound; Amide; Industrial/Workplace Toxin; Synthetic Compound

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