ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7117349

Chemical ID:

7117349

Name [?]:

N-(4-chlorophenyl)-3-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-propanamide

SMILES [?]:

CC1CC[NH+](CC1)CCC(=O)Nc2ccc(cc2)Cl

InChi [?]:

InChI=1/C15H21ClN2O/c1-12-6-9-18(10-7-12)11-8-15(19)17-14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3,(H,17,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,15,17,14,18,3,7,9,4,6,8,2,16,13,10,19,12,5,11/E:(2,3)(4,5)(6,7)(9,10)/rA:19nCCCCN+CCCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₂ClN₂O+
All Atoms:	41
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.3624
Area:	490.458
Solvation:	-32.6239
Coulombic:	10.2455

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.801
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.95
LogP (Chemaxon):	2.99

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