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Chemical ID: 4517223

Chemical ID:

4517223

Name [?]:

N-[1,3-dioxo-2-(p-tolyl)isoindolin-4-yl]acetamide

SMILES [?]:

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

InChi [?]:

InChI=1/C17H14N2O3/c1-10-6-8-12(9-7-10)19-16(21)13-4-3-5-14(18-11(2)20)15(13)17(19)22/h3-9H,1-2H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,22,13,12,14,3,7,4,6,2,20,5,11,15,16,9,17,19,8,21,10,18/E:(6,7)(8,9)/rA:22nCCCCCCCNCOCCCCCCCONCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;s15;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄N₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14198
Area:	473.287
Solvation:	-2.69018
Coulombic:	-46.2559

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	294.305
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.39
LogP (Chemaxon):	2.1

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