Molecule
ID:78625
General Information
Molecular Formula
C₁₆H₁₉ClN₄O₃
Molecular Mass
350.80006
Exact Mass
350.11456817
Charge
0
InChI
InChI=1S/C16H19ClN4O3/c1-3-24-16(23)13-8-12(10-18)11(2)19-15(13)21-6-4-20(5-7-21)14(22)9-17/h8H,3-7,9H2,1-2H3
InChIKey
SQKQDEYYFHZPFF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C#N)c(nc1N1CCN(CC1)C(=O)CCl)C
Isomeric Smiles
n1c(c(cc(c1N1CCN(CC1)C(=O)CCl)C(=O)OCC)C#N)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.417077
LogD (pH = 7.4)
1.4171824
Log P
1.4171838
Molar Refractivity
90.8047
Polarizability
33.895466
Polar Surface Area
86.53
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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