ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7434062

Chemical ID:

7434062

Name [?]:

4-[(4-benzyl-1-piperidyl)methyl]-3-chloro-benzonitrile

SMILES [?]:

c1ccc(cc1)CC2CCN(CC2)Cc3ccc(cc3Cl)C#N

InChi [?]:

InChI=1/C20H21ClN2/c21-20-13-18(14-22)6-7-19(20)15-23-10-8-17(9-11-23)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,17,16,9,13,10,12,7,19,22,14,4,8,18,15,20,21,23,11/E:(2,3)(4,5)(8,9)(10,11)/rA:23nCCCCCCCCCCNCCCCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s20;s18;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁ClN₂
All Atoms:	44
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.731
Area:	546.843
Solvation:	-1.94005
Coulombic:	-11.6398

Bond Count [?]

All:	25
Single:	18
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	324.847
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.93
LogP (Chemaxon):	4.93

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