Molecule

ID:482

General Information
Structure
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Molecular Formula
C₁₃H₁₂O₂
Molecular Mass
200.23318
Exact Mass
200.08372962
Charge
0
InChI
InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKey
VYQNWZOUAUKGHI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
O(Cc1ccccc1)c1ccc(O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.24
LogD (pH = 5.5)
3.24
Log P
3.24
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.91
Polar Surface Area
29.46
Polarizability
21.91
Molar Refractivity
59.11
LOG S
-2.87
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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