Molecule

ID:62180

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈N₂O₄
Molecular Mass
396.47942
Exact Mass
396.20490739
Charge
0
InChI
InChI=1S/C23H28N2O4/c1-22(2,3)29-21(28)25-14-10-23(11-15-25,20(26)27)16-18-6-4-5-7-19(18)17-8-12-24-13-9-17/h4-9,12-13H,10-11,14-16H2,1-3H3,(H,26,27)
InChIKey
LDJIIHWXHNJGNK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)(Cc1ccccc1c1ccncc1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCC(C(=O)O)(Cc2c(c3ccncc3)cccc2)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.2957406
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.572751
LogD (pH = 7.4)
0.9084593
Log P
2.8458874
Molar Refractivity
110.2467
Polarizability
44.151356
Polar Surface Area
79.73
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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