Molecule

ID:5662

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆N₂O₄
Molecular Mass
336.34134
Exact Mass
336.111007
Charge
0
InChI
InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
InChIKey
TVOPERZEGKBKAY-RGVLZGJSSA-N
Canonic Smiles
COc1ccc2c(c1/C=N/NC(=O)c1ccc(c(c1)O)O)cccc2
Isomeric Smiles
N(=C\c1c(OC)ccc2ccccc12)/NC(=O)c1cc(c(cc1)O)O
Calculated Properties
JChem
Acid pKa
8.332815
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.1871665
LogD (pH = 7.4)
3.1402767
Log P
3.1878097
Molar Refractivity
95.1107
Polarizability
36.53747
Polar Surface Area
91.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.96
LOG S
-4.39
Solubility (Water)
1.36e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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