Molecule
ID:79969
General Information
Molecular Formula
C₁₄H₂₀ClN₅O₄
Molecular Mass
357.7927
Exact Mass
357.12038183
Charge
0
InChI
InChI=1S/C14H20ClN5O4/c1-17-11-10(12(22)18(2)14(17)23)20(8-9(21)7-15)13(16-11)19-3-5-24-6-4-19/h9,21H,3-8H2,1-2H3
InChIKey
PYXQPLWHEJDRCL-UHFFFAOYSA-N
Canonic Smiles
ClCC(Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCOCC1)O
Isomeric Smiles
n1c(N2CCOCC2)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CCl
Calculated Properties
JChem
Acid pKa
13.892864
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.062302496
LogD (pH = 7.4)
0.06230258
Log P
0.062302724
Molar Refractivity
88.1134
Polarizability
32.597202
Polar Surface Area
91.14
Rotatable Bonds
4
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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