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Chemical ID: 6363142

Chemical ID:

6363142

Name [?]:

5-chloro-2-nitro-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)NC(=O)c1cc(ccc1[N+](=O)[O-])Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,4,2,11,12,9,3,10,8,13,6,17,5,14,7,15,16/E:(16,17)/CRV:14.5/rA:17cCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s10;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃ClN₂O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	2.37143
Area:	431.528
Solvation:	-8.41678
Coulombic:	-30.2732

Bond Count [?]

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

Chemical Properties

Molecular Weight:	256.685
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.06
LogP (Chemaxon):	2.64

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value