Molecule

ID:9454

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈O₂
Molecular Mass
302.36642
Exact Mass
302.13067982
Charge
0
InChI
InChI=1S/C21H18O2/c22-20(23)16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,22,23)
InChIKey
XMSJLUKCGWQAHO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
C(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6523156
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.005786
LogD (pH = 7.4)
2.2282066
Log P
4.910237
Molar Refractivity
92.0584
Polarizability
35.58801
Polar Surface Area
37.3
Rotatable Bonds
5
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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