Molecule

ID:60089

General Information
Structure
Molecular Formula
C₁₇H₁₅NO₃
Molecular Mass
281.3059
Exact Mass
281.10519335
Charge
0
InChI
InChI=1S/C17H15NO3/c19-17(20)11-18-9-8-14-6-7-15(10-16(14)18)21-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)
InChIKey
PQMINNOUHIVWIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2
Isomeric Smiles
n1(c2c(cc1)ccc(c2)OCc1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9121735
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7465051
LogD (pH = 7.4)
0.1332096
Log P
3.3404691
Molar Refractivity
79.2016
Polarizability
31.836918
Polar Surface Area
51.46
Rotatable Bonds
5
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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