ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5773447

Chemical ID:

5773447

Name [?]:

(3-methoxyphenyl)-(2-methyl-1-piperidyl)-methanone

SMILES [?]:

CC1CCCCN1C(=O)c2cccc(c2)OC

InChi [?]:

InChI=1/C14H19NO2/c1-11-6-3-4-9-15(11)14(16)12-7-5-8-13(10-12)17-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,4,5,12,3,11,13,6,15,2,10,14,8,7,9,16/rA:17cCCCCCCNCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₉NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.38698
Area:	407.887
Solvation:	-2.8102
Coulombic:	-25.1649

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	233.306
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.81
LogP (Chemaxon):	2.07

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value