Molecule

ID:53399

General Information
Structure
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H12N2O.ClH/c1-11-9(12)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
InChIKey
VGPWKABXIGQSLA-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cccc(c1)CN.Cl
Isomeric Smiles
C(=O)(c1cc(CN)ccc1)NC.Cl
Calculated Properties
JChem
Acid pKa
14.808282
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.7350962
LogD (pH = 7.4)
-1.4317635
Log P
0.1733306
Molar Refractivity
48.5065
Polarizability
18.362415
Polar Surface Area
55.12
Rotatable Bonds
2
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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