Molecule

ID:36969

General Information
Structure
Molecular Formula
C₁₂H₁₅ClN₂O
Molecular Mass
238.7133
Exact Mass
238.08729079
Charge
0
InChI
InChI=1S/C12H14N2O.ClH/c1-10-2-4-11(5-3-10)8-14-7-6-13-12(14)9-15;/h2-7,15H,8-9H2,1H3;1H
InChIKey
NOPRHNKLAJYPPP-UHFFFAOYSA-N
Canonic Smiles
OCc1nccn1Cc1ccc(cc1)C.Cl
Isomeric Smiles
n1(c(ncc1)CO)Cc1ccc(cc1)C.Cl
Calculated Properties
JChem
Acid pKa
13.999502
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2518165
LogD (pH = 7.4)
1.613857
Log P
1.622163
Molar Refractivity
59.7062
Polarizability
22.717983
Polar Surface Area
38.05
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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