Molecule

ID:53977

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂ClN₃O₂
Molecular Mass
323.81778
Exact Mass
323.14005464
Charge
0
InChI
InChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20-19-14(18-13-8-9-13)10-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKey
DMYCSXWSLZFQQW-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(\Cc1ccc(cc1)Cl)/NC1CC1
Isomeric Smiles
C1C(C1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
8.960084
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2996542
LogD (pH = 7.4)
3.2943034
Log P
3.3048997
Molar Refractivity
86.4527
Polarizability
33.66178
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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