ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6295020

Chemical ID:

6295020

Name [?]:

4-amino-2-tert-butyl-isoindoline-1,3-dione

SMILES [?]:

CC(C)(C)N1C(=O)c2cccc(c2C1=O)N

InChi [?]:

InChI=1/C12H14N2O2/c1-12(2,3)14-10(15)7-5-4-6-8(13)9(7)11(14)16/h4-6H,13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,10,9,11,8,12,13,6,14,2,16,5,7,15/E:(1,2,3)/rA:16nCCCCNCOCCCCCCCON/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s10;d11;d8s12;s5s13;d14;s12;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.5635
Area:	372.873
Solvation:	-1.75832
Coulombic:	-43.3646

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	218.252
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.62
LogP (Chemaxon):	1.33

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value