Molecule

ID:101686

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2/t8-/m0/s1
InChIKey
FNQIYTUXOKTMDM-QMMMGPOBSA-N
Canonic Smiles
OC[C@@H](COc1ccccc1)O
Isomeric Smiles
O(C[C@@H](O)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.624308
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4951376
LogD (pH = 7.4)
0.49513733
Log P
0.4951376
Molar Refractivity
44.776
Polarizability
17.775051
Polar Surface Area
49.69
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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