Molecule

ID:23945

General Information
Structure
Molecular Formula
C₉H₁₅ClN₂O₂
Molecular Mass
218.6806
Exact Mass
218.08220541
Charge
0
InChI
InChI=1S/C9H14N2O2.ClH/c1-6(2)8-10-4-5-11(8)7(3)9(12)13;/h4-7H,1-3H3,(H,12,13);1H
InChIKey
IKTHBWNISFMMNW-UHFFFAOYSA-N
Canonic Smiles
CC(n1ccnc1C(C)C)C(=O)O.Cl
Isomeric Smiles
n1(c(ncc1)C(C)C)C(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
4.0171413
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19517297
LogD (pH = 7.4)
-0.2821417
Log P
0.16617921
Molar Refractivity
48.1301
Polarizability
18.65221
Polar Surface Area
55.12
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
No Data Available
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Molecule Details
References
Bioactivity
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