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Chemical ID: 6215795

Cc1c(nc(s1)NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])c3ccccc3

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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