Chemical ID: 5850700

Cc1c(sc(n1)NC(=O)c2cccc(c2)[N+](=O)[O-])C
Chemical ID:
5850700
Name [?]:
N-(4,5-dimethylthiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
Cc1c(sc(n1)NC(=O)c2cccc(c2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C12H11N3O3S/c1-7-8(2)19-12(13-7)14-11(16)9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3,(H,13,14,16)
InChi Info:
AuxInfo=1/1/N:1,19,12,11,13,15,2,3,10,14,8,5,6,7,16,9,17,18,4/E:(17,18)/CRV:15.5/rA:19nCCCSCNNCOCCCCCCN+OO-C/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11N3O3S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:3.19585
Area:464.641
Solvation:-8.42019
Coulombic:-36.5218
Bond Count [?]
All:20
Single:13
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:277.3
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.73
LogP (Chemaxon):2.48

Name Annotations

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