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Chemical ID: 5614420

Chemical ID:

5614420

Name [?]:

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

SMILES [?]:

c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)N

InChi [?]:

InChI=1/C14H10N2O2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,14,16,13,17,15,12,5,4,7,10,18,9,8,11/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/rA:18nCCCCCCCONCOCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₀N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.13976
Area:	404.016
Solvation:	-1.96064
Coulombic:	-43.9559

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	238.241
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.88
LogP (Chemaxon):	1.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value