ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5549870

Chemical ID:

5549870

Name [?]:

(6-chloro-3-pyridyl)-(2-methyl-1-piperidyl)-methanone

SMILES [?]:

CC1CCCCN1C(=O)c2ccc(nc2)Cl

InChi [?]:

InChI=1/C12H15ClN2O/c1-9-4-2-3-7-15(9)12(16)10-5-6-11(13)14-8-10/h5-6,8-9H,2-4,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,3,11,12,6,15,2,10,13,8,16,14,7,9/rA:16cCCCCCCNCOCCCCNCCl/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅ClN₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	8.44021
Area:	403.92
Solvation:	-1.6578
Coulombic:	-23.2466

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	238.713
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.35
LogP (Chemaxon):	1.9

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