ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5249691

Chemical ID:

5249691

Name [?]:

1-pentyl-3-phenyl-pyrrolidine-2,5-dione

SMILES [?]:

CCCCCN1C(=O)CC(C1=O)c2ccccc2

InChi [?]:

InChI=1/C15H19NO2/c1-2-3-7-10-16-14(17)11-13(15(16)18)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,16,15,17,4,14,18,5,9,13,10,7,11,6,8,12/E:(5,6)(8,9)/rA:18cCCCCCNCOCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s6s10;d11;s10;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	8.59906
Area:	452.365
Solvation:	-2.71007
Coulombic:	-25.6641

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	245.317
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.58
LogP (Chemaxon):	2.56

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