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Chemical ID: 5940319

C=CCNc1nc(cs1)c2ccc(cc2)NC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5940319

Name [?]:

N-[4-(2-allylaminothiazol-4-yl)phenyl]-4-nitro-benzamide

SMILES [?]:

C=CCNc1nc(cs1)c2ccc(cc2)NC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H16N4O3S/c1-2-11-20-19-22-17(12-27-19)13-3-7-15(8-4-13)21-18(24)14-5-9-16(10-6-14)23(25)26/h2-10,12H,1,11H2,(H,20,22)(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,2,11,15,20,24,12,14,21,23,3,8,10,19,13,22,7,17,5,4,16,6,25,18,26,27,9/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:23.5/rA:27nCCCNCNCCSCCCCCCNCOCCCCCCN+OO-/rB:d1;s2;s3;s4;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₄O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.14358
Area:	622.616
Solvation:	-8.42182
Coulombic:	-52.6727

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	380.422
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.86
LogP (Chemaxon):	4.71

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