Molecule

ID:52985

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₃N₃O₃
Molecular Mass
363.49432
Exact Mass
363.25219193
Charge
0
InChI
InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
InChIKey
MXFWWQICDIZSOA-UHFFFAOYSA-N
Canonic Smiles
OC(CNC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1
Isomeric Smiles
c1(ccc(cc1)NC(=O)NC1CCCCC1)OCC(CNC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
13.829828
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.40035206
LogD (pH = 7.4)
0.4935318
Log P
2.8019073
Molar Refractivity
104.4643
Polarizability
40.533943
Polar Surface Area
82.62
Rotatable Bonds
8
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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