Molecule

ID:31277

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClN₂O₂
Molecular Mass
280.74998
Exact Mass
280.09785547
Charge
0
InChI
InChI=1S/C14H16N2O2.ClH/c1-9-13(10(2)16-15-9)7-12-6-11(8-17)4-5-14(12)18-3;/h4-6,8H,7H2,1-3H3,(H,15,16);1H
InChIKey
OVVNHODDZIUFCD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)Cc1c(C)n[nH]c1C)OC.Cl
Isomeric Smiles
c1(Cc2c(ccc(c2)C=O)OC)c([nH]nc1C)C.Cl
Calculated Properties
JChem
Acid pKa
15.943979
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2515414
LogD (pH = 7.4)
2.254943
Log P
2.2549865
Molar Refractivity
72.271
Polarizability
26.427408
Polar Surface Area
54.98
Rotatable Bonds
4
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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