Molecule

ID:42102

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄ClNO₂
Molecular Mass
299.75156
Exact Mass
299.07130637
Charge
0
InChI
InChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKey
BMZCMTIGPMYJKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cn(c2c1cccc2)Cc1cccc(c1)Cl
Isomeric Smiles
n1(cc(c2c1cccc2)CC(=O)O)Cc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
4.384985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.116496
LogD (pH = 7.4)
1.362418
Log P
4.26195
Molar Refractivity
82.7662
Polarizability
32.93662
Polar Surface Area
42.23
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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