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Chemical ID: 3965051
Chemical ID:
3965051
Name [?]:
2,3-dihydroxy-5-oxo-hexanedioate
SMILES [?]:
C(C(C(C(=O)[O-])O)O)C(=O)C(=O)[O-]
InChi [?]:
InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2
InChi Info:
AuxInfo=1/1/N:1,2,9,3,11,4,8,10,7,12,13,5,6/E:(10,11)(12,13)/rA:13cCCCCOO-OOCOCOO-/rB:s1;s2;s3;d4;s4;s3;s2;s1;d9;s9;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6O7-2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -95.3289 |
Area: | 347.846 |
Solvation: | -104.025 |
Coulombic: | -27.8038 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 190.108 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | -3.49 |
LogP (Chemaxon): | -0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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