Molecule

ID:48897

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁ClN₂O
Molecular Mass
316.82514
Exact Mass
316.13424098
Charge
0
InChI
InChI=1S/C18H20N2O.ClH/c19-16(13-14-7-2-1-3-8-14)18(21)20-12-6-10-15-9-4-5-11-17(15)20;/h1-5,7-9,11,16H,6,10,12-13,19H2;1H
InChIKey
VNDDSJOTUFPJMS-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)N1CCCc2c1cccc2)Cc1ccccc1.Cl
Isomeric Smiles
N1(C(=O)C(Cc2ccccc2)N)c2c(CCC1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
17.286922
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47741187
LogD (pH = 7.4)
2.1716497
Log P
2.8604403
Molar Refractivity
84.4201
Polarizability
32.991833
Polar Surface Area
46.33
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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