Molecule

ID:2517

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂
Molecular Mass
152.19038
Exact Mass
152.08372962
Charge
0
InChI
InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1
InChIKey
JHWQMXKQJVAWKI-VIFPVBQESA-N
Canonic Smiles
OC[C@H](Cc1ccccc1)O
Isomeric Smiles
OC[C@@H](O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.195508
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8642223
LogD (pH = 7.4)
0.8642222
Log P
0.8642223
Molar Refractivity
43.5914
Polarizability
17.010366
Polar Surface Area
40.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.74
LOG S
-0.75
Solubility (Water)
2.71e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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