Molecule

ID:39990

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₄
Molecular Mass
302.32512
Exact Mass
302.12665707
Charge
0
InChI
InChI=1S/C16H18N2O4/c1-16(2,3)10-5-7-11(8-6-10)18-13(20)9-12(19)14(17-18)15(21)22-4/h5-9,19H,1-4H3
InChIKey
JSRGIZKBWYGPNW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn(c2ccc(cc2)C(C)(C)C)c(=O)cc1O
Isomeric Smiles
n1c(c(cc(=O)n1c1ccc(C(C)(C)C)cc1)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
4.5500855
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2268257
LogD (pH = 7.4)
0.45374104
Log P
3.2217903
Molar Refractivity
82.309
Polarizability
31.02389
Polar Surface Area
79.2
Rotatable Bonds
4
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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