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Chemical ID: 6960578

Cc1cc(c2c(c1)sc(n2)NC(=O)c3cccc(c3C)[N+](=O)[O-])C

Chemical ID:

6960578

Name [?]:

N-(4,6-dimethylbenzothiazol-2-yl)-2-methyl-3-nitro-benzamide

SMILES [?]:

Cc1cc(c2c(c1)sc(n2)NC(=O)c3cccc(c3C)[N+](=O)[O-])C

InChi [?]:

InChI=1/C17H15N3O3S/c1-9-7-10(2)15-14(8-9)24-17(18-15)19-16(21)12-5-4-6-13(11(12)3)20(22)23/h4-8H,1-3H3,(H,18,19,21)

InChi Info:

AuxInfo=1/1/N:1,24,20,16,15,17,3,7,2,4,19,14,18,6,5,12,9,10,11,21,13,22,23,8/E:(22,23)/CRV:20.5/rA:24nCCCCCCCSCNNCOCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s18;d21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₃O₃S
All Atoms:	39
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	5.88586
Area:	529.695
Solvation:	-7.35651
Coulombic:	-39.5653

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	341.385
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.56
LogP (Chemaxon):	5.49

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

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Chemical Mix	Source	External ID	Descriptor	Value