Molecule

ID:77079

General Information
Structure
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,11-12H,2H2,1H3
InChIKey
VLOUFSKXRCPIQR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ccc(cc1)O)O
Isomeric Smiles
O(C(=O)C(c1ccc(cc1)O)O)CC
Calculated Properties
JChem
Acid pKa
9.461957
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0949252
LogD (pH = 7.4)
1.0912449
Log P
1.0949724
Molar Refractivity
50.2024
Polarizability
19.711418
Polar Surface Area
66.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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