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Chemical ID: 6711768

Chemical ID:

6711768

Name [?]:

3-(1-azoniacyclohept-1-yl)-N-(2-chlorophenyl)-propanamide

SMILES [?]:

c1ccc(c(c1)NC(=O)CC[NH+]2CCCCCC2)Cl

InChi [?]:

InChI=1/C15H21ClN2O/c16-13-7-3-4-8-14(13)17-15(19)9-12-18-10-5-1-2-6-11-18/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,19)/p+1

InChi Info:

AuxInfo=1/1/N:15,16,2,1,14,17,3,6,10,13,18,11,4,5,8,19,7,12,9/E:(1,2)(5,6)(10,11)/rA:19nCCCCCCNCOCCN+CCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s12s17;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-19.881
Area:	478.976
Solvation:	-31.8554
Coulombic:	9.30837

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:	2.8
LogP (Chemaxon):	2.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value