Molecule

ID:2285

General Information
Structure
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m1/s1
InChIKey
MCIIDRLDHRQKPH-MRVPVSSYSA-N
Canonic Smiles
C[C@@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
C[C@H](Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.7583966
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7852927
LogD (pH = 7.4)
0.008826311
Log P
2.5985491
Molar Refractivity
46.5411
Polarizability
18.20078
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.35
LOG S
-1.6
Solubility (Water)
4.14e+00 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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