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Chemical ID: 5160853
Chemical ID:
5160853
Name [?]:
6-methyl-4-oxo-pyran-2-carboxylic acid
SMILES [?]:
Cc1cc(=O)cc(o1)C(=O)O
InChi [?]:
InChI=1/C7H6O4/c1-4-2-5(8)3-6(11-4)7(9)10/h2-3H,1H3,(H,9,10)
InChi Info:
AuxInfo=1/1/N:1,3,6,2,4,7,9,5,10,11,8/E:(9,10)/rA:11nCCCCOCCOCOO/rB:s1;d2;s3;d4;s4;d6;s2s7;s7;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6O4 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.76973 |
Area: | 309.245 |
Solvation: | -2.96138 |
Coulombic: | -42.1189 |
Bond Count [?]
All: | 11 |
Single: | 7 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 154.12 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.19 |
LogP (Chemaxon): | 0.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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