Molecule

ID:41679

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂O
Molecular Mass
284.74022
Exact Mass
284.07164073
Charge
0
InChI
InChI=1S/C16H13ClN2O/c17-13-7-5-12(6-8-13)11-20-16-4-2-1-3-14(16)15-9-10-18-19-15/h1-10H,11H2,(H,18,19)
InChIKey
HYOPPZBEBKTALU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)COc1ccccc1c1cc[nH]n1
Isomeric Smiles
n1c(c2c(OCc3ccc(Cl)cc3)cccc2)cc[nH]1
Calculated Properties
JChem
Acid pKa
14.605164
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4812675
LogD (pH = 7.4)
4.481351
Log P
4.481352
Molar Refractivity
80.3902
Polarizability
32.070103
Polar Surface Area
37.91
Rotatable Bonds
4
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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