Molecule

ID:22937

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₄
Molecular Mass
316.3517
Exact Mass
316.14230713
Charge
0
InChI
InChI=1S/C17H20N2O4/c1-10-12(18)6-5-7-13(10)19-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,18H2,1-4H3,(H,19,20)
InChIKey
QSDCJFYLNGMDOB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(=O)Nc1cccc(c1C)N
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
12.9628105
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2721155
LogD (pH = 7.4)
2.276554
Log P
2.2766123
Molar Refractivity
90.7227
Polarizability
33.40826
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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