Molecule

ID:64678

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆N₂O₂
Molecular Mass
338.44334
Exact Mass
338.19942808
Charge
0
InChI
InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)22-12-17-10-7-11-18-14-23(15-19(17)18)13-16-8-5-4-6-9-16/h4-11H,12-15H2,1-3H3,(H,22,24)
InChIKey
KOJVASDSGCZJSI-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1cccc2c1CN(C2)Cc1ccccc1
Isomeric Smiles
C(NC(=O)OC(C)(C)C)c1c2CN(Cc2ccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.66297
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8861687
LogD (pH = 7.4)
3.5727746
Log P
4.0082088
Molar Refractivity
101.1143
Polarizability
39.195236
Polar Surface Area
41.57
Rotatable Bonds
6
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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