Molecule

ID:115083

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₃
Molecular Mass
297.3086
Exact Mass
297.11134136
Charge
0
InChI
InChI=1S/C16H15N3O3/c1-8-4-5-9(2)11(6-8)13-10(3)18-19-14(13)17-7-12(15(19)20)16(21)22/h4-7,17H,1-3H3,(H,21,22)
InChIKey
ACTKUVBGYGPVIP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)c1c(C)nn2c1[nH]cc(c2=O)C(=O)O)C
Isomeric Smiles
n12c(c(c(n1)C)c1c(ccc(c1)C)C)[nH]cc(c2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7879274
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.78439075
LogD (pH = 7.4)
-0.76968414
Log P
2.4982479
Molar Refractivity
82.7113
Polarizability
31.474707
Polar Surface Area
84.22
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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