ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4267348

Chemical ID:

4267348

Name [?]:

2-phenylisoindoline-1,3-dione

SMILES [?]:

c1ccc(cc1)N2C(=O)c3ccccc3C2=O

InChi [?]:

InChI=1/C14H9NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-9H

InChi Info:

AuxInfo=1/0/N:1,2,6,12,13,3,5,11,14,4,10,15,8,16,7,9,17/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/rA:17nCCCCCCNCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s7s15;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₉NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.87823
Area:	384.207
Solvation:	-1.72693
Coulombic:	-28.6044

Bond Count [?]

All:	19
Single:	11
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	223.227
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.7
LogP (Chemaxon):	2.31

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