Molecule

ID:5100

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₂O₂
Molecular Mass
272.29738
Exact Mass
272.08372962
Charge
0
InChI
InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
InChIKey
VFMMPHCGEFXGIP-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1
Isomeric Smiles
c1c(=O)c2ccc3ccccc3c2oc1c1ccccc1
Calculated Properties
JChem
Acid pKa
15.5562525
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.956862
LogD (pH = 7.4)
3.9568617
Log P
3.956862
Molar Refractivity
83.4214
Polarizability
32.869404
Polar Surface Area
26.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.73
LOG S
-5.49
Solubility (Water)
8.71e-04 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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