Chemical ID: 5808718

CC1CCC2C(C1)C(=O)N(C2=O)C(CC(=O)O)c3ccco3
Chemical ID:
5808718
Name [?]:
3-(2-furyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-propanoic acid
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)
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:22cCCCCCCCCONCOCCCOOCCCCO/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:C16H19NO5
All Atoms:22
Heavy Atoms:22
Chiral Atoms:4
ZAP Information [?]
Total:6.54028
Area:462.607
Solvation:-5.02489
Coulombic:-54.4468
Bond Count [?]
All:24
Single:19
Double:5
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:305.326
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.11
LogP (Chemaxon):1.43

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue