Molecule

ID:4958

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃N₃O
Molecular Mass
393.48032
Exact Mass
393.18411237
Charge
0
InChI
InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
InChIKey
GQXMJOSCBRZMKE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1c1ccc2c(c1)cnnc2c1ccccc1C)C(=O)NC1CC1
Isomeric Smiles
c12c(ccc(c2)c2cc(ccc2C)C(=O)NC2CC2)c(nnc1)c1ccccc1C
Calculated Properties
JChem
Acid pKa
15.398504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.0118318
LogD (pH = 7.4)
5.012299
Log P
5.012305
Molar Refractivity
121.3837
Polarizability
49.31673
Polar Surface Area
54.88
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.77
LOG S
-5.76
Solubility (Water)
6.86e-04 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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