Molecule

ID:3898

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃N₃O
Molecular Mass
393.48032
Exact Mass
393.18411237
Charge
0
InChI
InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
InChIKey
YYMZSGIXLQPFAC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)cc[nH]2)N1CCN(CC1)C1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc2c1cc[nH]2)C(=O)N1CCN(CC1)C1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
15.913542
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7973542
LogD (pH = 7.4)
4.2244487
Log P
4.3998127
Molar Refractivity
120.04
Polarizability
48.320843
Polar Surface Area
39.34
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.07
LOG S
-4.69
Solubility (Water)
8.05e-03 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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