Molecule
ID:121002
General Information
Molecular Formula
C₁₆H₁₅N₃O₃
Molecular Mass
297.3086
Exact Mass
297.11134136
Charge
0
InChI
InChI=1S/C16H15N3O3/c1-16(2)11(12(16)15(20)21)14-18-13(19-22-14)9-4-3-5-10-8(9)6-7-17-10/h3-7,11-12,17H,1-2H3,(H,20,21)
InChIKey
GFGGBBWWIKSRMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(C1(C)C)c1onc(n1)c1cccc2c1cc[nH]2
Isomeric Smiles
C1(C(C1C(=O)O)(C)C)c1nc(no1)c1c2c([nH]cc2)ccc1
Calculated Properties
JChem
Acid pKa
4.6347017
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2056954
LogD (pH = 7.4)
0.4201221
Log P
3.1256955
Molar Refractivity
90.2752
Polarizability
31.751947
Polar Surface Area
92.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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