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Chemical ID: 6367553

Chemical ID:

6367553

Name [?]:

4-chloro-N-(2-methoxy-4-nitro-phenyl)-butanamide

SMILES [?]:

COc1cc(ccc1NC(=O)CCCCl)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H13ClN2O4/c1-18-10-7-8(14(16)17)4-5-9(10)13-11(15)3-2-6-12/h4-5,7H,2-3,6H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,13,12,6,7,14,4,5,8,3,10,15,9,16,11,17,18,2/E:(16,17)/CRV:14.5/rA:18nCOCCCCCCNCOCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s5;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃ClN₂O₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	3.09291
Area:	470.56
Solvation:	-8.6711
Coulombic:	-37.5263

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	272.685
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.91
LogP (Chemaxon):	2.1

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