Molecule

ID:34173

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₃N₃O₂
Molecular Mass
383.52702
Exact Mass
383.25727731
Charge
0
InChI
InChI=1S/C23H33N3O2/c1-23(2,3)19-6-4-17(5-7-19)18-14-21(27)20(22(28)15-18)16-25-10-13-26-11-8-24-9-12-26/h4-7,16,18,24-25H,8-15H2,1-3H3/b20-16-
InChIKey
PHXSAVQZYQMDLF-SILNSSARSA-N
Canonic Smiles
O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
18.311453
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.13318612
LogD (pH = 7.4)
1.309595
Log P
2.925801
Molar Refractivity
113.8123
Polarizability
44.197353
Polar Surface Area
61.44
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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