Molecule

ID:3675

General Information
Structure
Molecular Formula
C₂₅H₂₁N₃O₃
Molecular Mass
411.45254
Exact Mass
411.15829155
Charge
0
InChI
InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)
InChIKey
CJIIERPDFZUYPI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CC(=O)Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O
Isomeric Smiles
Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)c2ccc(O)cc2)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
4.59
LogD (pH = 5.5)
4.60
Log P
4.60
Rotatable Bonds
6
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
9.18
Polar Surface Area
95.34
Polarizability
44.40
Molar Refractivity
119.68
LOG S
-4.21
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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