Molecule

ID:128101

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇NO₂
Molecular Mass
337.45528
Exact Mass
337.20417911
Charge
0
InChI
InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
InChIKey
MXYUKLILVYORSK-HBMCJLEFSA-N
Canonic Smiles
O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)C[C@@H]1N(C)[C@H](C[C@H](O)c2ccccc2)CCC1
Calculated Properties
JChem
LogD (pH = 7.4)
2.25
LogD (pH = 5.5)
0.62
Log P
3.78
Rotatable Bonds
6
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.92
Polar Surface Area
40.54
Polarizability
38.67
Molar Refractivity
101.51
LOG S
-3.67
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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