Molecule

ID:12541

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-9(19)18-13(15(20)21)8-11-10-6-4-5-7-12(10)17-14(11)16(18,2)3/h4-7,13,17H,8H2,1-3H3,(H,20,21)
InChIKey
JOMSVTQPEFGELV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Cc2c3ccccc3[nH]c2C(N1C(=O)C)(C)C
Isomeric Smiles
C1(N(C(Cc2c3ccccc3[nH]c12)C(=O)O)C(=O)C)(C)C
Calculated Properties
JChem
Acid pKa
4.1092467
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.18235525
LogD (pH = 7.4)
-1.505826
Log P
1.5872798
Molar Refractivity
78.0324
Polarizability
31.243475
Polar Surface Area
73.4
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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