Molecule

ID:54829

General Information
Structure
Molecular Formula
C₂₂H₂₅NO₂
Molecular Mass
335.4394
Exact Mass
335.18852905
Charge
0
InChI
InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+
InChIKey
IUTYUDPWXQZWTH-PMOLBWCYSA-N
Canonic Smiles
CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C(c1ccccc1)c1ccccc1
Isomeric Smiles
C(=O)(O[C@@H]1C[C@@H]2N([C@H](C1)CC2)C)C(c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.63447356
LogD (pH = 7.4)
2.008831
Log P
3.9858162
Molar Refractivity
99.1367
Polarizability
39.190945
Polar Surface Area
29.54
Rotatable Bonds
5
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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