ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4440623

Chemical ID:

4440623

Name [?]:

1-[3-(2,5-dichlorophenoxy)propyl]-3-methyl-piperidine

SMILES [?]:

CC1CCCN(C1)CCCOc2cc(ccc2Cl)Cl

InChi [?]:

InChI=1/C15H21Cl2NO/c1-12-4-2-7-18(11-12)8-3-9-19-15-10-13(16)5-6-14(15)17/h5-6,10,12H,2-4,7-9,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,9,3,15,16,5,8,10,13,7,2,14,17,12,19,18,6,11/rA:19cCCCCCNCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁Cl₂NO
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	10.3821
Area:	512.826
Solvation:	-2.43854
Coulombic:	-14.355

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	302.239
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.55
LogP (Chemaxon):	3.99

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