Molecule

ID:67412

General Information
Structure
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H11NO2.ClH/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6,10H2,1H3;1H
InChIKey
FZVYWBMMOSHMRS-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1)OC.Cl
Isomeric Smiles
C(=O)(CN)c1ccc(cc1)OC.Cl
Calculated Properties
JChem
Acid pKa
18.451748
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3610408
LogD (pH = 7.4)
0.18192425
Log P
0.44909224
Molar Refractivity
46.2837
Polarizability
18.102934
Polar Surface Area
52.32
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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