Molecule

ID:38125

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂
Molecular Mass
216.66472
Exact Mass
216.06655535
Charge
0
InChI
InChI=1S/C9H12N2O2.ClH/c1-2-9(12-3-4-13-9)5-7-6-10-11-8(1)7;/h6H,1-5H2,(H,10,11);1H
InChIKey
GAPKJWCLLIVLPV-UHFFFAOYSA-N
Canonic Smiles
C1COC2(O1)CCc1c(C2)c[nH]n1.Cl
Isomeric Smiles
c1[nH]nc2c1CC1(CC2)OCCO1.Cl
Calculated Properties
JChem
Acid pKa
15.648692
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.68368715
LogD (pH = 7.4)
0.684512
Log P
0.6845225
Molar Refractivity
47.6948
Polarizability
17.994045
Polar Surface Area
47.14
Rotatable Bonds
0
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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