Molecule

ID:44213

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
InChIKey
NITWSHWHQAQBAW-QPJJXVBHSA-N
Canonic Smiles
COC(=O)/C=C/c1ccc(cc1)O
Isomeric Smiles
C(=C\c1ccc(cc1)O)/C(=O)OC
Calculated Properties
JChem
LogD (pH = 7.4)
2.21
LogD (pH = 5.5)
2.21
Log P
2.21
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.40
Polar Surface Area
46.53
Polarizability
18.63
Molar Refractivity
49.81
LOG S
-1.89
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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