Molecule

ID:53975

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄ClN₃O₂
Molecular Mass
337.84436
Exact Mass
337.1557047
Charge
0
InChI
InChI=1S/C17H24ClN3O2/c1-17(2,3)23-16(22)21-20-15(19-14-5-4-6-14)11-12-7-9-13(18)10-8-12/h7-10,14H,4-6,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKey
YLGSPSGUXBYUKL-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(\Cc1ccc(cc1)Cl)/NC1CCC1
Isomeric Smiles
C1CC(C1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
8.960086
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7441933
LogD (pH = 7.4)
3.738871
Log P
3.7494683
Molar Refractivity
91.0537
Polarizability
35.49772
Polar Surface Area
62.72
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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