Molecule

ID:62825

General Information
Structure
Molecular Formula
C₉H₁₅ClN₂O₂
Molecular Mass
218.6806
Exact Mass
218.08220541
Charge
0
InChI
InChI=1S/C9H14N2O2.ClH/c12-4-2-8-5-9(11-13-8)7-1-3-10-6-7;/h5,7,10,12H,1-4,6H2;1H
InChIKey
HPSMHCDXGYUFOC-UHFFFAOYSA-N
Canonic Smiles
OCCc1onc(c1)C1CNCC1.Cl
Isomeric Smiles
n1c(cc(o1)CCO)C1CNCC1.Cl
Calculated Properties
JChem
Acid pKa
15.437597
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7360098
LogD (pH = 7.4)
-3.3103483
Log P
-0.50331086
Molar Refractivity
49.3269
Polarizability
18.647652
Polar Surface Area
58.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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