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Chemical ID: 5036989
Chemical ID:
5036989
Name [?]:
2,3,5-trihydroxyhexanedioic acid
SMILES [?]:
C(C(C(C(=O)O)O)O)C(C(=O)O)O
InChi [?]:
InChI=1/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,9,3,10,4,8,13,7,11,12,5,6/E:(10,11)(12,13)/rA:13cCCCCOOOOCCOOO/rB:s1;s2;s3;d4;s4;s3;s2;s1;s9;d10;s10;s9;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H10O7 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 3.1586 |
Area: | 355.697 |
Solvation: | -5.73381 |
Coulombic: | -103.163 |
Bond Count [?]
All: | 12 |
Single: | 10 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 194.139 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 7 |
XLogP: | -2.55 |
LogP (Chemaxon): | -1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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