Molecule

ID:105323

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₂
Molecular Mass
312.3663
Exact Mass
312.1586259
Charge
0
InChI
InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)
InChIKey
CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Canonic Smiles
CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccccc1
Isomeric Smiles
CCCn1c(=O)n(CCC)c2c(nc([nH]2)c2ccccc2)c1=O
Calculated Properties
JChem
Acid pKa
10.692113
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9747176
LogD (pH = 7.4)
2.9745963
Log P
2.974792
Molar Refractivity
97.2716
Polarizability
33.61221
Polar Surface Area
69.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation