Molecule

ID:15697

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄ClNO₃
Molecular Mass
313.81966
Exact Mass
313.14447131
Charge
0
InChI
InChI=1S/C16H23NO3.ClH/c1-11-8-15(20-3)12(2)7-14(11)10-17-6-4-5-13(9-17)16(18)19;/h7-8,13H,4-6,9-10H2,1-3H3,(H,18,19);1H
InChIKey
DHPPXOGBTSLHAB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1C)CN1CCCC(C1)C(=O)O.Cl
Isomeric Smiles
Cl.c1(cc(c(cc1C)CN1CC(CCC1)C(=O)O)C)OC
Calculated Properties
JChem
Acid pKa
3.5527263
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2792382
LogD (pH = 7.4)
0.27959782
Log P
0.28189936
Molar Refractivity
79.3742
Polarizability
30.570501
Polar Surface Area
49.77
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
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Molecule Details
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References
Bioactivity
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