Molecule

ID:106056

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClNO₂
Molecular Mass
291.77262
Exact Mass
291.1026065
Charge
0
InChI
InChI=1S/C16H17NO2.ClH/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;/h1-5,8-9,14,17-19H,6-7,10H2;1H
InChIKey
YEWHJCLOUYPAOH-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2CCNCC(c2cc1O)c1ccccc1.Cl
Isomeric Smiles
Cl.Oc1c(O)cc2C(CNCCc2c1)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.280201
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.4610166
LogD (pH = 7.4)
0.31943345
Log P
1.880455
Molar Refractivity
75.899
Polarizability
29.1427
Polar Surface Area
52.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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