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Chemical ID: 5850700
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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Experimental Annotations
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Descriptor Annotations
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