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Chemical ID: 6607419

Chemical ID:

6607419

Name [?]:

4-amino-2-(4-methylbenzoyl)-isoindoline-1,3-dione

SMILES [?]:

Cc1ccc(cc1)C(=O)N2C(=O)c3cccc(c3C2=O)N

InChi [?]:

InChI=1/C16H12N2O3/c1-9-5-7-10(8-6-9)14(19)18-15(20)11-3-2-4-12(17)13(11)16(18)21/h2-8H,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,3,7,4,6,2,5,13,17,18,8,11,19,21,10,9,12,20/E:(5,6)(7,8)/rA:21nCCCCCCCCONCOCCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;d19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂N₂O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.87911
Area:	445.129
Solvation:	-3.2491
Coulombic:	-51.9195

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	280.278
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.34
LogP (Chemaxon):	2.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value