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Chemical ID: 4527111

Chemical ID:

4527111

Name [?]:

N-butyl-4-chloro-3-nitro-benzamide

SMILES [?]:

CCCCNC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C11H13ClN2O3/c1-2-3-6-13-11(15)8-4-5-9(12)10(7-8)14(16)17/h4-5,7H,2-3,6H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,2,3,9,10,4,13,8,11,12,6,17,5,14,7,15,16/E:(16,17)/CRV:14.5/rA:17nCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s12;d14;s14;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃ClN₂O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	3.67472
Area:	451.029
Solvation:	-7.601
Coulombic:	-32.5131

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	256.685
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.17
LogP (Chemaxon):	2.62

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