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Chemical ID: 5808718
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
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Experimental Annotations
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Descriptor Annotations
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