ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4492867

Chemical ID:

4492867

Name [?]:

N-[(4-allyloxy-3,5-dichloro-phenyl)methyl]propan-1-amine

SMILES [?]:

CCCNCc1cc(c(c(c1)Cl)OCC=C)Cl

InChi [?]:

InChI=1/C13H17Cl2NO/c1-3-5-16-9-10-7-11(14)13(12(15)8-10)17-6-4-2/h4,7-8,16H,2-3,5-6,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,2,15,3,14,7,11,5,6,8,10,9,17,12,4,13/E:(7,8)(11,12)(14,15)/rA:17nCCCNCCCCCCCClOCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;s13;s14;d15;s8;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇Cl₂NO
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0123
Area:	485.467
Solvation:	-2.12436
Coulombic:	-20.3721

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	274.186
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.09
LogP (Chemaxon):	3.91

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value