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Chemical ID: 6215795
Chemical ID:
6215795
Name [?]:
N-(5-methyl-4-phenyl-thiazol-2-yl)-3,5-dinitro-benzamide
SMILES [?]:
Cc1c(nc(s1)NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C17H12N4O5S/c1-10-15(11-5-3-2-4-6-11)18-17(27-10)19-16(22)12-7-13(20(23)24)9-14(8-12)21(25)26/h2-9H,1H3,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,23,27,11,15,13,2,22,10,12,14,3,8,5,4,7,19,16,9,20,21,17,18,6/E:(3,4)(5,6)(7,8)(13,14)(20,21)(23,24,25,26)/CRV:20.5,21.5/rA:27nCCCNCSNCOCCCCCCN+OO-N+OO-CCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s12;d19;s19;s3;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N4O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.225207 |
Area: | 596.135 |
Solvation: | -15.1286 |
Coulombic: | -43.8576 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.22 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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