Molecule

ID:72435

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClNO₃
Molecular Mass
303.74026
Exact Mass
303.06622099
Charge
0
InChI
InChI=1S/C16H14ClNO3/c17-15(11-4-2-1-3-5-11)16(19)18-12-6-7-13-14(10-12)21-9-8-20-13/h1-7,10,15H,8-9H2,(H,18,19)
InChIKey
PUTJOVGBUWSVOE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Cl)Nc1ccc2c(c1)OCCO2
Isomeric Smiles
C(=O)(Nc1cc2c(OCCO2)cc1)C(c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
13.231559
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.197862
LogD (pH = 7.4)
3.1978614
Log P
3.197862
Molar Refractivity
80.9895
Polarizability
30.94574
Polar Surface Area
47.56
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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