Chemical ID: 4162404

CC(C)CN1C(=O)c2ccc(cc2C1=O)C(=O)O
Chemical ID:
4162404
Name [?]:
2-isobutyl-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES [?]:
CC(C)CN1C(=O)c2ccc(cc2C1=O)C(=O)O
InChi [?]:
InChI=1/C13H13NO4/c1-7(2)6-14-11(15)9-4-3-8(13(17)18)5-10(9)12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,10,9,12,4,2,11,8,13,6,14,16,5,7,15,17,18/E:(1,2)(17,18)/rA:18nCCCCNCOCCCCCCCOCOO/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s5s13;d14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13NO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.71629
Area:422.913
Solvation:-2.85652
Coulombic:-53.8792
Bond Count [?]
All:19
Single:13
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:247.247
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.83
LogP (Chemaxon):1.36

Name Annotations

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Descriptor Annotations

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