Chemical ID: 6833713

CC(C)C(C(=O)[O-])NS(=O)(=O)c1ccccc1[N+](=O)[O-]
Chemical ID:
6833713
Name [?]:
3-methyl-2-(2-nitrophenyl)sulfonylamino-butanoate
SMILES [?]:
CC(C)C(C(=O)[O-])NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChi [?]:
InChI=1/C11H14N2O6S/c1-7(2)10(11(14)15)12-20(18,19)9-6-4-3-5-8(9)13(16)17/h3-7,10,12H,1-2H3,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,15,14,16,13,2,17,12,4,5,8,18,6,7,19,20,10,11,9/E:(1,2)(14,15)(16,17)(18,19)/CRV:13.5,20.6/rA:20cCCCCCOO-NSOOCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H13N2O6S-
All Atoms:33
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:-35.006
Area:427.355
Solvation:-45.6899
Coulombic:-24.2316
Bond Count [?]
All:20
Single:13
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:301.297
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:0.72
LogP (Chemaxon):1.83

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