ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7452304

Chemical ID:

7452304

Name [?]:

1-[(2-bromophenyl)methyl]-4-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-piperidine

SMILES [?]:

CC1CC[NH+](CC1)C2CCN(CC2)Cc3ccccc3Br

InChi [?]:

InChI=1/C18H27BrN2/c1-15-6-12-21(13-7-15)17-8-10-20(11-9-17)14-16-4-2-3-5-18(16)19/h2-5,15,17H,6-14H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,17,18,16,19,3,7,9,13,10,12,4,6,14,2,15,8,20,21,11,5/E:(6,7)(8,9)(10,11)(12,13)/rA:21nCCCCN+CCCCCNCCCCCCCCCBr/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₈BrN₂₊
All Atoms:	49
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.5403
Area:	501.939
Solvation:	-29.0887
Coulombic:	20.7101

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	352.332
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.34
LogP (Chemaxon):	3.75

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