Molecule
ID:85261
General Information
Molecular Formula
C₁₇H₂₀ClN₅O₃
Molecular Mass
377.8254
Exact Mass
377.12546721
Charge
0
InChI
InChI=1S/C17H20ClN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(10-12(24)8-18)16(20-14)19-9-11-6-4-3-5-7-11/h3-7,12,24H,8-10H2,1-2H3,(H,19,20)
InChIKey
PLXYHMGILDRIJV-UHFFFAOYSA-N
Canonic Smiles
ClCC(Cn1c(NCc2ccccc2)nc2c1c(=O)n(c(=O)n2C)C)O
Isomeric Smiles
n1c(NCc2ccccc2)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CCl
Calculated Properties
JChem
Acid pKa
13.893134
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3700091
LogD (pH = 7.4)
1.3700104
Log P
1.3700106
Molar Refractivity
99.4167
Polarizability
36.5503
Polar Surface Area
90.7
Rotatable Bonds
6
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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