ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3966791

Chemical ID:

3966791

Name [?]:

3-ethyl-3-phenyl-piperidine-2,6-dione

SMILES [?]:

CCC1(CCC(=O)NC1=O)c2ccccc2

InChi [?]:

InChI=1/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,14,13,15,12,16,5,4,11,6,9,3,8,7,10/E:(4,5)(6,7)/rA:16cCCCCCCONCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s3s8;d9;s3;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅NO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	6.79056
Area:	375.644
Solvation:	-2.60053
Coulombic:	-29.8826

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	217.264
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.16
LogP (Chemaxon):	2.16

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