Molecule

ID:11672

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClNO₃
Molecular Mass
309.7879
Exact Mass
309.11317119
Charge
0
InChI
InChI=1S/C16H19NO3.ClH/c1-3-17(4-2)11-13-10-14(16(18)19)15(20-13)12-8-6-5-7-9-12;/h5-10H,3-4,11H2,1-2H3,(H,18,19);1H
InChIKey
YUEBGCIQZHSUEY-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1cc(c(o1)c1ccccc1)C(=O)O)CC.Cl
Isomeric Smiles
c1c(c(oc1CN(CC)CC)c1ccccc1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.101579
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1723688
LogD (pH = 7.4)
0.17794336
Log P
0.18273422
Molar Refractivity
78.7587
Polarizability
31.21748
Polar Surface Area
53.68
Rotatable Bonds
6
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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