Molecule

ID:18353

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7,10H,5-6H2
InChIKey
VCDGTEZSUNFOKA-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc(cc1)C=O
Isomeric Smiles
O=Cc1ccc(cc1)OCCO
Calculated Properties
JChem
Acid pKa
15.102173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8379749
LogD (pH = 7.4)
0.83797485
Log P
0.8379749
Molar Refractivity
45.3975
Polarizability
17.210524
Polar Surface Area
46.53
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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