Molecule

ID:92046

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂
Molecular Mass
251.27992
Exact Mass
251.09462866
Charge
0
InChI
InChI=1S/C16H13NO2/c18-16-8-9-17-15-10-13(6-7-14(15)16)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,17,18)
InChIKey
KWQRHYWEGFFXKV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc2c1ccc(c2)OCc1ccccc1
Isomeric Smiles
n1ccc(c2ccc(cc12)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
10.694542
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3930297
LogD (pH = 7.4)
3.3939059
Log P
3.394137
Molar Refractivity
73.036
Polarizability
29.69868
Polar Surface Area
42.35
Rotatable Bonds
3
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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