Chemical ID: 6762113

CC1CCC2C(C1)C(=O)N(C2=O)C(CC(=O)[O-])c3ccco3
Chemical ID:
6762113
Name [?]:
3-(2-furyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-propanoate
SMILES [?]:
CC1CCC2C(C1)C(=O)N(C2=O)C(CC(=O)[O-])c3ccco3
InChi [?]:
InChI=1/C16H19NO5/c1-9-4-5-10-11(7-9)16(21)17(15(10)20)12(8-14(18)19)13-3-2-6-22-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,20,19,3,4,21,7,14,2,5,6,13,18,15,11,8,10,16,17,12,9,22/E:(18,19)/rA:22cCCCCCCCCONCOCCCOO-CCCCO/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s5s10;d11;s10;s13;s14;d15;s15;s13;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H18NO5-
All Atoms:40
Heavy Atoms:22
Chiral Atoms:4
ZAP Information [?]
Total:-35.5263
Area:464.91
Solvation:-47.1491
Coulombic:-27.0361
Bond Count [?]
All:24
Single:19
Double:5
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:304.318
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:0.63
LogP (Chemaxon):1.43

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Descriptor Annotations

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