Molecule

ID:129392

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₄O
Molecular Mass
292.33514
Exact Mass
292.13241115
Charge
0
InChI
InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
InChIKey
QJQORSLQNXDVGE-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c1cc1ccn(c1c2)C)Nc1cccnc1
Isomeric Smiles
Cn1ccc2c1cc1c(c2)N(CC1)C(=O)Nc1cccnc1
Calculated Properties
JChem
Acid pKa
10.806428
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1020021
LogD (pH = 7.4)
2.1268816
Log P
2.1273754
Molar Refractivity
86.3046
Polarizability
33.107616
Polar Surface Area
50.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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