Molecule

ID:41530

General Information
Structure
Molecular Formula
C₁₆H₁₃ClN₂O
Molecular Mass
284.74022
Exact Mass
284.07164073
Charge
0
InChI
InChI=1S/C16H13ClN2O/c1-11(20)14-10-19(15-5-3-2-4-13(14)15)9-12-6-7-16(17)18-8-12/h2-8,10H,9H2,1H3
InChIKey
VGINOHVFAPQCRV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)Cn1cc(c2c1cccc2)C(=O)C
Isomeric Smiles
c1(cn(c2c1cccc2)Cc1cnc(Cl)cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
15.719134
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1843328
LogD (pH = 7.4)
3.1843536
Log P
3.1843538
Molar Refractivity
80.7658
Polarizability
31.660143
Polar Surface Area
34.89
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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