Molecule

ID:5559

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈N₂O₄
Molecular Mass
396.47942
Exact Mass
396.20490739
Charge
0
InChI
InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)
InChIKey
JGJACZABNQGPMT-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)OCCO2
Isomeric Smiles
c1(cc(cc(c1)C)C(=O)N(NC(=O)c1ccc2c(c1C)OCCO2)C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
14.002634
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.4196434
LogD (pH = 7.4)
4.4196434
Log P
4.4196434
Molar Refractivity
113.4561
Polarizability
42.559807
Polar Surface Area
67.87
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.53
LOG S
-4.59
Solubility (Water)
1.02e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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