Molecule

ID:18326

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O₂
Molecular Mass
266.7234
Exact Mass
266.08220541
Charge
0
InChI
InChI=1S/C13H14N2O2.ClH/c1-8-12(9(2)15-14-8)7-10-3-5-11(6-4-10)13(16)17;/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17);1H
InChIKey
VCTVACHLTXFEGP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cc1c(C)n[nH]c1C.Cl
Isomeric Smiles
c1(c([nH]nc1C)C)Cc1ccc(C(=O)O)cc1.Cl
Calculated Properties
JChem
Acid pKa
4.2453275
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.012665
LogD (pH = 7.4)
-0.69201845
Log P
2.037006
Molar Refractivity
66.48
Polarizability
24.344568
Polar Surface Area
65.98
Rotatable Bonds
3
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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