Molecule
ID:84548
General Information
Molecular Formula
C₂₀H₁₄ClN₃O₃
Molecular Mass
379.79646
Exact Mass
379.072369
Charge
0
InChI
InChI=1S/C20H14ClN3O3/c21-18-14(8-5-11-22-18)19(25)23-24-20(26)17-12-6-1-3-9-15(12)27-16-10-4-2-7-13(16)17/h1-11,17H,(H,23,25)(H,24,26)
InChIKey
KAKUQDOHKCYTTP-UHFFFAOYSA-N
Canonic Smiles
O=C(C1c2ccccc2Oc2c1cccc2)NNC(=O)c1cccnc1Cl
Isomeric Smiles
O1c2ccccc2C(c2c1cccc2)C(=O)NNC(=O)c1cccnc1Cl
Calculated Properties
JChem
Acid pKa
9.052563
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8790486
LogD (pH = 7.4)
2.870699
Log P
2.8791575
Molar Refractivity
101.2857
Polarizability
38.312973
Polar Surface Area
80.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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