Molecule

ID:16457

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O
Molecular Mass
238.7133
Exact Mass
238.08729079
Charge
0
InChI
InChI=1S/C12H15ClN2O/c13-12-9-4-1-2-5-10(9)15-11(12)8-14-6-3-7-16/h1-2,4-5,14-16H,3,6-8H2
InChIKey
PQSBOCSNFDFQOI-UHFFFAOYSA-N
Canonic Smiles
OCCCNCc1[nH]c2c(c1Cl)cccc2
Isomeric Smiles
c12c(c(c([nH]1)CNCCCO)Cl)cccc2
Calculated Properties
JChem
Acid pKa
14.214618
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.1571935
LogD (pH = 7.4)
0.556798
Log P
1.5242602
Molar Refractivity
66.2325
Polarizability
26.931955
Polar Surface Area
48.05
Rotatable Bonds
5
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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