Molecule

ID:105643

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H16N2O.ClH/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13;/h1-4,10H,5-9H2,(H,14,15);1H
InChIKey
XFRXWLWUUDJHPB-UHFFFAOYSA-N
Canonic Smiles
C1CN=C(N1)COc1ccccc1C1CC1.Cl
Isomeric Smiles
Cl.C1CN=C(COc2c(cccc2)C2CC2)N1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.30270663
LogD (pH = 7.4)
1.2212936
Log P
1.6674871
Molar Refractivity
62.6981
Polarizability
24.221481
Polar Surface Area
33.62
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
No Data Available
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Molecule Details
References
Bioactivity
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