Chemical ID: 6832788

CC(C)CC(C(=O)[O-])NS(=O)(=O)c1ccccc1[N+](=O)[O-]
Chemical ID:
6832788
Name [?]:
4-methyl-2-(2-nitrophenyl)sulfonylamino-pentanoate
SMILES [?]:
CC(C)CC(C(=O)[O-])NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChi [?]:
InChI=1/C12H16N2O6S/c1-8(2)7-9(12(15)16)13-21(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,14,4,2,5,18,13,6,9,19,7,8,20,21,11,12,10/E:(1,2)(15,16)(17,18)(19,20)/CRV:14.5,21.6/rA:21cCCCCCCOO-NSOOCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15N2O6S-
All Atoms:36
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:-34.9748
Area:452.505
Solvation:-46.2874
Coulombic:-24.8776
Bond Count [?]
All:21
Single:14
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:315.323
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:1.5
LogP (Chemaxon):2.15

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Descriptor Annotations

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