Molecule

ID:85638

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂
Molecular Mass
152.19038
Exact Mass
152.08372962
Charge
0
InChI
InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
InChIKey
ZNCUUYCDKVNVJH-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1O)C
Isomeric Smiles
O(c1c(cccc1)O)C(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.28
LogD (pH = 5.5)
2.29
Log P
2.29
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.95
Polar Surface Area
29.46
Polarizability
16.55
Molar Refractivity
43.67
LOG S
-1.53
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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