Molecule
ID:130287
General Information
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
InChIKey
PTHLEKANMPKYDB-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1c(O)cc(cc1O)O
Isomeric Smiles
CCC(=O)c1c(cc(cc1O)O)O
Calculated Properties
JChem
Acid pKa
7.9731812
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.6192853
LogD (pH = 7.4)
2.5182486
Log P
2.6207333
Molar Refractivity
47.0304
Polarizability
17.774406
Polar Surface Area
77.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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