Molecule

ID:115190

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₄
Molecular Mass
312.31994
Exact Mass
312.111007
Charge
0
InChI
InChI=1S/C17H16N2O4/c1-21-10-7-8-12(14(9-10)22-2)19-17(20)16-15(18)11-5-3-4-6-13(11)23-16/h3-9H,18H2,1-2H3,(H,19,20)
InChIKey
KLDDPTFNUDIRBO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)OC)NC(=O)c1oc2c(c1N)cccc2
Isomeric Smiles
c1(c(c2c(o1)cccc2)N)C(=O)Nc1c(cc(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
10.102292
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6499763
LogD (pH = 7.4)
2.6491685
Log P
2.6499867
Molar Refractivity
87.9369
Polarizability
33.49589
Polar Surface Area
86.72
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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