Mrv0541 02241205002D          

 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
    2.2393    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -0.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
T3D0924

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].COC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4S.Na/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;/h2-5H,9H2,1H3,(H,10,11);/q;+1

> <INCHI_KEY>
PEXLHWBDBQUUOG-UHFFFAOYSA-N

> <FORMULA>
C8H10N2NaO4S

> <MOLECULAR_WEIGHT>
253.231

> <EXACT_MASS>
253.025897183

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.664184296575485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium methyl N-(4-aminobenzenesulfonyl)carbamate

> <JCHEM_LOGP>
0.08375919917277991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.026856756369275

> <JCHEM_PKA_STRONGEST_BASIC>
2.0172938614072167

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
54.105800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium asulam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0924

> <NAME>
Asulam, sodium salt

> <CAS>
2302-17-2

> <SYNONYMS>
Asulam sodium; Asulam-sodium; Asulox; Asulox, sodium salt; Carbamic acid, sulfanilyl-, methyl ester, monosodium salt; Caswell No. 062B; Methyl sulfanilylcarbamate, sodium salt; Sodium asulam; Sodium methyl ((4-aminophenyl)sulphonyl)carbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound

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