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Chemical ID: 4536275
Chemical ID:
4536275
Name [?]:
5-oxotetrahydrofuran-2,3-dicarboxylic acid
SMILES [?]:
C1C(C(OC1=O)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,3,10,7,6,11,12,8,9,4/E:(8,9)(10,11)/rA:12cCCCOCOCOOCOO/rB:s1;s2;s3;s1s4;d5;s3;d7;s7;s2;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6O6 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 2.378 |
Area: | 305.334 |
Solvation: | -5.25534 |
Coulombic: | -65.9105 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 174.108 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -1.24 |
LogP (Chemaxon): | -0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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