Molecule

ID:33257

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O
Molecular Mass
222.67084
Exact Mass
222.05599066
Charge
0
InChI
InChI=1S/C11H11ClN2O/c12-10-3-1-9(2-4-10)7-14-6-5-13-11(14)8-15/h1-6,15H,7-8H2
InChIKey
WBQUIVPYPWINGE-UHFFFAOYSA-N
Canonic Smiles
OCc1nccn1Cc1ccc(cc1)Cl
Isomeric Smiles
n1(c(ncc1)CO)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
13.999502
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3424399
LogD (pH = 7.4)
1.7044803
Log P
1.7127863
Molar Refractivity
59.4698
Polarizability
22.825365
Polar Surface Area
38.05
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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