Molecule
ID:122668
General Information
Molecular Formula
C₁₉H₂₀ClN₃O₂
Molecular Mass
357.834
Exact Mass
357.12440458
Charge
0
InChI
InChI=1S/C19H20ClN3O2/c1-4-16-18(13-5-7-14(20)8-6-13)19-21-11(2)15(9-10-17(24)25)12(3)23(19)22-16/h5-8H,4,9-10H2,1-3H3,(H,24,25)
InChIKey
PUKKHBCMQCBPHQ-UHFFFAOYSA-N
Canonic Smiles
CCc1nn2c(c1c1ccc(cc1)Cl)nc(c(c2C)CCC(=O)O)C
Isomeric Smiles
c12n(nc(c1c1ccc(cc1)Cl)CC)c(c(c(n2)C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.0951047
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7244625
LogD (pH = 7.4)
1.0432872
Log P
4.149397
Molar Refractivity
108.5828
Polarizability
38.36213
Polar Surface Area
67.49
Rotatable Bonds
5
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
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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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