Molecule

ID:104214

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄ClNO₃
Molecular Mass
337.84106
Exact Mass
337.14447131
Charge
0
InChI
InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H
InChIKey
QVPSGVSNYPRFAS-UHFFFAOYSA-N
Canonic Smiles
CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1.Cl
Isomeric Smiles
Cl.CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.651483
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.027648319
LogD (pH = 7.4)
1.3150162
Log P
2.5646005
Molar Refractivity
86.6392
Polarizability
34.3981
Polar Surface Area
61.72
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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