Molecule

ID:87233

General Information
Structure
Molecular Formula
C₉H₁₂O₂
Molecular Mass
152.19038
Exact Mass
152.08372962
Charge
0
InChI
InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3
InChIKey
UPPGEJSCUZMCMW-UHFFFAOYSA-N
Canonic Smiles
OCCc1cccc(c1)OC
Isomeric Smiles
OCCc1cc(ccc1)OC
Calculated Properties
JChem
Acid pKa
15.858549
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3368859
LogD (pH = 7.4)
1.3368859
Log P
1.3368859
Molar Refractivity
44.0921
Polarizability
17.066784
Polar Surface Area
29.46
Rotatable Bonds
3
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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