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Chemical ID: 5788395

Chemical ID:

5788395

Name [?]:

N-benzyl-2-(2-nitroimidazol-1-yl)-acetamide

SMILES [?]:

c1ccc(cc1)CNC(=O)Cn2ccnc2[N+](=O)[O-]

InChi [?]:

InChI=1/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,14,13,7,11,4,9,16,15,8,12,17,10,18,19/E:(2,3)(4,5)(18,19)/CRV:16.5/rA:19nCCCCCCCNCOCNCCNCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;s12d15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₄O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	4.62359
Area:	453.605
Solvation:	-6.71654
Coulombic:	-53.2181

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	260.249
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.09
LogP (Chemaxon):	1.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value