Molecule

ID:16564

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-9-7-11(8-15)10(2)14(9)12-3-5-13(16)6-4-12/h3-8,16H,1-2H3
InChIKey
YIRBZPNMDQECJX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1ccc(cc1)O)C
Isomeric Smiles
n1(c2ccc(cc2)O)c(c(cc1C)C=O)C
Calculated Properties
JChem
Acid pKa
10.990359
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9818985
LogD (pH = 7.4)
1.9817888
Log P
1.9819
Molar Refractivity
74.6747
Polarizability
24.338085
Polar Surface Area
42.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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