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Chemical ID: 7293698

Chemical ID:

7293698

Name [?]:

4-cyclopropylamino-N-ethyl-3-nitro-benzamide

SMILES [?]:

CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])NC2CC2

InChi [?]:

InChI=1/C12H15N3O3/c1-2-13-12(16)8-3-6-10(14-9-4-5-9)11(7-8)15(17)18/h3,6-7,9,14H,2,4-5H2,1H3,(H,13,16)

InChi Info:

AuxInfo=1/1/N:1,2,7,17,18,8,11,6,16,9,10,4,3,15,12,5,13,14/E:(4,5)(17,18)/CRV:15.5/rA:18nCCNCOCCCCCCN+OO-NCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;d12;s12;s9;s15;s16;s16s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅N₃O₃
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.35064
Area:	453.396
Solvation:	-6.98426
Coulombic:	-45.5883

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	249.266
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.45
LogP (Chemaxon):	1.86

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