Molecule

ID:54205

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂
Molecular Mass
216.66472
Exact Mass
216.06655535
Charge
0
InChI
InChI=1S/C9H12N2O2.ClH/c1-13-8-4-2-3-7(5-8)6-9(10)11-12;/h2-5,12H,6H2,1H3,(H2,10,11);1H
InChIKey
RXVLDTBGEAJBHV-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/Cc1cccc(c1)OC)\N.Cl
Isomeric Smiles
N(=C(\N)/Cc1cc(ccc1)OC)\O.Cl
Calculated Properties
JChem
Acid pKa
11.257122
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.49110082
LogD (pH = 7.4)
0.7092442
Log P
0.7130267
Molar Refractivity
49.5948
Polarizability
19.086239
Polar Surface Area
67.84
Rotatable Bonds
3
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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