Molecule

ID:1296

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₈N₂O₂
Molecular Mass
424.53412
Exact Mass
424.21507815
Charge
0
InChI
InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
InChIKey
UFIVBRCCIRTJTN-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(C(=O)O)c1ccccc1
Isomeric Smiles
OC(=O)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.65
LogD (pH = 5.5)
2.65
Log P
2.65
Rotatable Bonds
7
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.38
Polar Surface Area
64.33
Polarizability
47.52
Molar Refractivity
137.24
LOG S
-3.69
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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