Molecule

ID:86347

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClN₄O₂
Molecular Mass
358.82206
Exact Mass
358.11965355
Charge
0
InChI
InChI=1S/C18H19ClN4O2/c1-10-6-15(19)23-17(22-10)21-9-12(8-20)16(24)13-7-14(18(3,4)5)25-11(13)2/h6-7,9H,1-5H3,(H,21,22,23)
InChIKey
HZWCMVQJAGIXET-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\Nc1nc(C)cc(n1)Cl)/C(=O)c1cc(oc1C)C(C)(C)C
Isomeric Smiles
n1c(cc(nc1N/C=C(/C(=O)c1c(oc(c1)C(C)(C)C)C)\C#N)C)Cl
Calculated Properties
JChem
Acid pKa
9.805644
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.4578001
LogD (pH = 7.4)
3.4570365
Log P
3.4586663
Molar Refractivity
99.4047
Polarizability
35.962616
Polar Surface Area
91.81
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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