ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5773483

Chemical ID:

5773483

Name [?]:

(2,5-dichlorophenyl)-(3-methyl-1-piperidyl)-methanone

SMILES [?]:

CC1CCCN(C1)C(=O)c2cc(ccc2Cl)Cl

InChi [?]:

InChI=1/C13H15Cl2NO/c1-9-3-2-6-16(8-9)13(17)11-7-10(14)4-5-12(11)15/h4-5,7,9H,2-3,6,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,3,13,14,5,11,7,2,12,10,15,8,17,16,6,9/rA:17cCCCCCNCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅Cl₂NO
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	9.27894
Area:	440.706
Solvation:	-1.7387
Coulombic:	-18.8358

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	272.17
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.97
LogP (Chemaxon):	3.35

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