Molecule

ID:128376

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-4-5(7(11)12)8(2)9(3,13-8)6(4)10/h5H,1H2,2-3H3,(H,11,12)/t5-,8-,9+/m0/s1
InChIKey
HBECYYFDLZZMPL-WLGLDCGKSA-N
Canonic Smiles
OC(=O)[C@@H]1C(=C)C(=O)[C@@]2([C@@]1(C)O2)C
Isomeric Smiles
O=C1C(=C)[C@@H](C(=O)O)[C@@]2(O[C@]12C)C
Calculated Properties
JChem
Acid pKa
3.9529886
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7520038
LogD (pH = 7.4)
-2.3827467
Log P
0.80266184
Molar Refractivity
42.8053
Polarizability
16.991568
Polar Surface Area
66.9
Rotatable Bonds
1
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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