Molecule
ID:80185
General Information
Molecular Formula
C₁₃H₂₀ClN₅O₃
Molecular Mass
329.7826
Exact Mass
329.12546721
Charge
0
InChI
InChI=1S/C13H20ClN5O3/c1-4-8(14)7-19-9-10(16-12(19)15-5-6-20)17(2)13(22)18(3)11(9)21/h8,20H,4-7H2,1-3H3,(H,15,16)
InChIKey
QVGCFSZPHBRBAY-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nc2c(n1CC(CC)Cl)c(=O)n(c(=O)n2C)C
Isomeric Smiles
n1c(NCCO)n(c2c1n(c(=O)n(c2=O)C)C)CC(Cl)CC
Calculated Properties
JChem
Acid pKa
15.5834675
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5248662
LogD (pH = 7.4)
0.5248678
Log P
0.5248678
Molar Refractivity
84.0767
Polarizability
30.724457
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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