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Chemical ID: 5332715

Chemical ID:

5332715

Name [?]:

N-(4-butylphenyl)-9-oxo-bicyclo[3.3.1]nonane-7-carboxamide

SMILES [?]:

CCCCc1ccc(cc1)NC(=O)C2CC3CCCC(C2)C3=O

InChi [?]:

InChI=1/C20H27NO2/c1-2-3-5-14-8-10-18(11-9-14)21-20(23)17-12-15-6-4-7-16(13-17)19(15)22/h8-11,15-17H,2-7,12-13H2,1H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,2,3,18,4,17,19,6,10,7,9,15,21,5,16,20,14,8,22,12,11,23,13/E:(6,7)(8,9)(10,11)(12,13)(15,16)/rA:23cCCCCCCCCCCNCOCCCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s17;s18;s19;s14s20;s16s20;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇NO₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	10.5054
Area:	536.609
Solvation:	-2.90981
Coulombic:	-28.8265

Bond Count [?]

All:	25
Single:	20
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	313.434
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.97
LogP (Chemaxon):	5.07

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