Molecule

ID:45459

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O
Molecular Mass
212.67602
Exact Mass
212.07164073
Charge
0
InChI
InChI=1S/C10H13ClN2O/c1-6(2)10(14)13-9-4-3-7(12)5-8(9)11/h3-6H,12H2,1-2H3,(H,13,14)
InChIKey
LOVISBVJDBTJEM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)C)Nc1ccc(cc1Cl)N
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)Cl)C(C)C
Calculated Properties
JChem
Acid pKa
13.531943
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.226412
LogD (pH = 7.4)
2.2295566
Log P
2.229597
Molar Refractivity
59.6276
Polarizability
21.921581
Polar Surface Area
55.12
Rotatable Bonds
2
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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