Molecule

ID:54613

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₄
Molecular Mass
302.32512
Exact Mass
302.12665707
Charge
0
InChI
InChI=1S/C16H18N2O4/c1-20-13-8-10(9-14(21-2)15(13)22-3)18-16(19)11-6-4-5-7-12(11)17/h4-9H,17H2,1-3H3,(H,18,19)
InChIKey
AFBDOTKADSTOEI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NC(=O)c2ccccc2N)cc(c1OC)OC
Isomeric Smiles
C(=O)(c1c(N)cccc1)Nc1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
11.400886
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4129915
LogD (pH = 7.4)
2.4131472
Log P
2.4131908
Molar Refractivity
85.6815
Polarizability
31.646887
Polar Surface Area
82.81
Rotatable Bonds
5
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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