Mrv0541 02241204212D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.0350    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    2.0350    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0109    2.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  CHG  2   1   1  15  -1
M  END
> <DATABASE_ID>
CHEM000263

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].NC(=O)CNC1=CC=C(C=C1)[As](O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11AsN2O4.Na/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15;/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15);/q;+1/p-1

> <INCHI_KEY>
UEYIAABRKWHXJV-UHFFFAOYSA-M

> <FORMULA>
C8H10AsN2NaO4

> <MOLECULAR_WEIGHT>
296.0874

> <EXACT_MASS>
295.97542291

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.734083573244227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen {4-[(carbamoylmethyl)amino]phenyl}arsonate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.8206999999999999

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.111935938003011

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.83000685333908

> <JCHEM_PKA_STRONGEST_BASIC>
1.3830664873525733

> <JCHEM_POLAR_SURFACE_AREA>
115.48000000000002

> <JCHEM_REFRACTIVITY>
49.0253

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen 4-[(carbamoylmethyl)amino]phenylarsonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0314

> <NAME>
Tryparsamide

> <CAS>
554-72-3

> <SYNONYMS>
Glyphenarsine; Monosodium N-(carbamoylmethyl)arsanilate; Monosodium N-phenylglycinamide-p-arsonate; N-(Carbamoylmethyl)arsanilic acid sodium salt; N-Phenyl glycineamide-P-arsonic acid sodium salt; Novatoxyl; Sodium 4-(carbamoylmethylamino)benzenearsonate; Sodium 4-arsonophenylglycinamide; Sodium 4-arsonophenylglycineamide; Sodium N-phenylglycylamide-4-arsonate; Triparsamide; Tryparsone; Tryponarsyl; Trypothane; [4-[(2-Amino-2-oxoethyl)amino]phenyl] arsonic acid

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

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