Molecule

ID:15713

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄ClNO₃
Molecular Mass
313.81966
Exact Mass
313.14447131
Charge
0
InChI
InChI=1S/C16H23NO3.ClH/c1-11-9-15(20-3)12(2)8-14(11)10-17-6-4-13(5-7-17)16(18)19;/h8-9,13H,4-7,10H2,1-3H3,(H,18,19);1H
InChIKey
MSZNOSWMGXASQR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1C)CN1CCC(CC1)C(=O)O.Cl
Isomeric Smiles
C1C(CCN(C1)Cc1cc(c(cc1C)OC)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.9172454
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.118513174
LogD (pH = 7.4)
0.12248442
Log P
0.12546577
Molar Refractivity
79.5282
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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