Molecule

ID:124665

General Information
Structure
Molecular Formula
C₁₇H₁₇N₃O₂
Molecular Mass
295.33578
Exact Mass
295.1320768
Charge
0
InChI
InChI=1S/C17H17N3O2/c1-10(2)15-14(12-7-5-4-6-8-12)16-18-13(17(21)22)9-11(3)20(16)19-15/h4-10H,1-3H3,(H,21,22)
InChIKey
ZIBLNAHDINAPPW-UHFFFAOYSA-N
Canonic Smiles
CC(c1nn2c(c1c1ccccc1)nc(cc2C)C(=O)O)C
Isomeric Smiles
c12n(nc(c1c1ccccc1)C(C)C)c(cc(n2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3412337
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7603292
LogD (pH = 7.4)
0.4977369
Log P
3.7707253
Molar Refractivity
94.7366
Polarizability
32.881954
Polar Surface Area
67.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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