Chemical ID: 6384313

CC1CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(=O)O
Chemical ID:
6384313
Name [?]:
3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid
SMILES [?]:
CC1CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C16H17NO4/c1-9-5-6-12-13(7-9)15(19)17(14(12)18)11-4-2-3-10(8-11)16(20)21/h2-4,8-9,12-13H,5-7H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,3,4,7,18,2,17,13,5,6,11,8,19,10,12,9,20,21/E:(20,21)/rA:21cCCCCCCCCONCOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s5s10;d11;s10;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17NO4
All Atoms:21
Heavy Atoms:21
Chiral Atoms:3
ZAP Information [?]
Total:8.29816
Area:454.733
Solvation:-3.07015
Coulombic:-52.0349
Bond Count [?]
All:23
Single:17
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:287.311
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.25
LogP (Chemaxon):2.11

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Descriptor Annotations

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