Molecule

ID:118681

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
InChIKey
HMCMTJPPXSGYJY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1O)O
Isomeric Smiles
c1(cc(ccc1CCC(=O)O)O)O
Calculated Properties
JChem
Acid pKa
3.819178
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.23533407
LogD (pH = 7.4)
-1.8123969
Log P
1.4484321
Molar Refractivity
45.9284
Polarizability
17.631882
Polar Surface Area
77.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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