ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6735094

Chemical ID:

6735094

Name [?]:

2-(4-chlorophenoxy)-N-(1H-pyridin-2-ylmethyl)acetamide

SMILES [?]:

c1cc[nH+]c(c1)CNC(=O)COc2ccc(cc2)Cl

InChi [?]:

InChI=1/C14H13ClN2O2/c15-11-4-6-13(7-5-11)19-10-14(18)17-9-12-3-1-2-8-16-12/h1-8H,9-10H2,(H,17,18)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,15,17,14,18,3,7,11,16,5,13,9,19,4,8,10,12/E:(4,5)(6,7)/rA:19nCCCN+CCCNCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄ClN₂O₂₊
All Atoms:	33
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.5242
Area:	487.8
Solvation:	-36.7192
Coulombic:	-19.7806

Bond Count [?]

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

Chemical Properties

Molecular Weight:	277.726
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.28
LogP (Chemaxon):	1.85

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