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Chemical ID: 6360851

Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6360851

Name [?]:

4-methyl-3-nitro-N-[4-(4-nitrophenyl)thiazol-2-yl]-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H12N4O5S/c1-10-2-3-12(8-15(10)21(25)26)16(22)19-17-18-14(9-27-17)11-4-6-13(7-5-11)20(23)24/h2-9H,1H3,(H,18,19,22)

InChi Info:

AuxInfo=1/1/N:1,3,4,20,24,21,23,6,17,2,19,5,22,16,7,11,14,15,13,25,8,12,26,27,9,10,18/E:(4,5)(6,7)(23,24)(25,26)/CRV:20.5,21.5/rA:27nCCCCCCCN+OO-CONCNCCSCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂N₄O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	1.12824
Area:	592.541
Solvation:	-13.6853
Coulombic:	-50.0313

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:	3.59
LogP (Chemaxon):	4.82

Name Annotations

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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