Molecule

ID:122012

General Information
Structure
Molecular Formula
C₁₇H₁₇N₃O₂
Molecular Mass
295.33578
Exact Mass
295.1320768
Charge
0
InChI
InChI=1S/C17H17N3O2/c1-10(2)14-9-13(17(21)22)18-16-15(11(3)19-20(14)16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,21,22)
InChIKey
ZZVCLUOELMYBFK-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1c1ccccc1)nc(cc2C(C)C)C(=O)O
Isomeric Smiles
c12n(nc(c1c1ccccc1)C)c(cc(n2)C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.345399
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4006355
LogD (pH = 7.4)
0.14086822
Log P
3.3634791
Molar Refractivity
94.5308
Polarizability
32.88157
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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