Molecule

ID:25637

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁ClN₂O₂
Molecular Mass
298.72374
Exact Mass
298.05090528
Charge
0
InChI
InChI=1S/C16H11ClN2O2/c1-9-12(17)6-5-10-11(16(20)21)8-14(19-15(9)10)13-4-2-3-7-18-13/h2-8H,1H3,(H,20,21)
InChIKey
CLNUJZLCVCZKFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccccn1
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
3.6777751
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.187224
LogD (pH = 7.4)
0.75586593
Log P
3.7195926
Molar Refractivity
79.3168
Polarizability
32.969788
Polar Surface Area
63.08
Rotatable Bonds
2
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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