Molecule

ID:79852

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClN₃O
Molecular Mass
299.75486
Exact Mass
299.08253976
Charge
0
InChI
InChI=1S/C16H14ClN3O/c17-16-19-13-8-4-5-9-14(13)20(16)11-15(21)18-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,21)
InChIKey
LCNZMOSHJNWDEJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1c(Cl)nc2c1cccc2)NCc1ccccc1
Isomeric Smiles
n1(c(nc2c1cccc2)Cl)CC(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.132161
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0148594
LogD (pH = 7.4)
3.016365
Log P
3.0163844
Molar Refractivity
82.3072
Polarizability
32.923172
Polar Surface Area
46.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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