Molecule

ID:40783

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O
Molecular Mass
222.67084
Exact Mass
222.05599066
Charge
0
InChI
InChI=1S/C11H11ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-6,15H,7H2,1H3
InChIKey
TXVJEOGFQJOJGG-UHFFFAOYSA-N
Canonic Smiles
OCc1c(nn(c1Cl)C)c1ccccc1
Isomeric Smiles
c1(c(n(nc1c1ccccc1)C)Cl)CO
Calculated Properties
JChem
Acid pKa
14.64657
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9858605
LogD (pH = 7.4)
1.9858868
Log P
1.9858872
Molar Refractivity
71.3474
Polarizability
24.203802
Polar Surface Area
38.05
Rotatable Bonds
2
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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