Molecule

ID:30870

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂
Molecular Mass
216.66472
Exact Mass
216.06655535
Charge
0
InChI
InChI=1S/C9H12N2O2.ClH/c1-12-7-4-2-3-5-8(7)13-6-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
InChIKey
WBERFHVCWBGXGX-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCC(=N)N.Cl
Isomeric Smiles
C(=N)(COc1c(OC)cccc1)N.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0090728
LogD (pH = 7.4)
-1.6369486
Log P
0.39877215
Molar Refractivity
59.4853
Polarizability
19.074594
Polar Surface Area
68.33
Rotatable Bonds
4
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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