Molecule

ID:3080

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
LDYGRLNSOKABMM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)C
Isomeric Smiles
C(C(=O)O)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.848286
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8304224
LogD (pH = 7.4)
0.059515633
Log P
2.5689843
Molar Refractivity
47.0078
Polarizability
18.123436
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-2.52
Solubility (Water)
4.93e-01 g/l
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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