ChemDB: Chemical Search
Download
Chemical ID: 6833713
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|