Molecule

ID:62539

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈N₂O
Molecular Mass
336.47052
Exact Mass
336.22016353
Charge
0
InChI
InChI=1S/C22H28N2O/c1-17(2)24-21(25)22(12-14-23-15-13-22)16-19-10-6-7-11-20(19)18-8-4-3-5-9-18/h3-11,17,23H,12-16H2,1-2H3,(H,24,25)
InChIKey
LOWFDFAQLWHADM-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)C1(CCNCC1)Cc1ccccc1c1ccccc1)C
Isomeric Smiles
C(=O)(C1(Cc2c(c3ccccc3)cccc2)CCNCC1)NC(C)C
Calculated Properties
JChem
Acid pKa
16.089499
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6271128
LogD (pH = 7.4)
1.2330248
Log P
3.851961
Molar Refractivity
103.2948
Polarizability
41.79874
Polar Surface Area
41.13
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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