Molecule

ID:13618

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₂O
Molecular Mass
290.78786
Exact Mass
290.11859092
Charge
0
InChI
InChI=1S/C16H19ClN2O/c17-14-13(2-1-3-18-14)15(20)19-16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12H,4-9H2,(H,19,20)
InChIKey
ZFKQOEFQHFJRCQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1Cl)NC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12CC3CC(C1)(CC(C2)C3)NC(=O)c1c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
12.8654175
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7455163
LogD (pH = 7.4)
2.7455168
Log P
2.745518
Molar Refractivity
79.3591
Polarizability
30.450846
Polar Surface Area
41.99
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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