ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4515082

Chemical ID:

4515082

Name [?]:

2-(4-methoxyphenyl)isoindoline-1,3-dione

SMILES [?]:

COc1ccc(cc1)N2C(=O)c3ccccc3C2=O

InChi [?]:

InChI=1/C15H11NO3/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,13,16,5,7,4,8,6,3,12,17,10,18,9,11,19,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(17,18)/rA:19nCOCCCCCCNCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁NO₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.54373
Area:	421.162
Solvation:	-2.98533
Coulombic:	-34.7061

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	253.253
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.62
LogP (Chemaxon):	2.06

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