Molecule

ID:5974

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₃
Molecular Mass
296.32054
Exact Mass
296.11609238
Charge
0
InChI
InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
InChIKey
GSBFARPNIZUMHA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c(C)[nH]nc1c1ccc(cc1O)O
Isomeric Smiles
[nH]1nc(c(c1C)c1ccc(cc1)OC)c1c(cc(cc1)O)O
Calculated Properties
JChem
Acid pKa
8.415368
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.3918087
LogD (pH = 7.4)
3.35263
Log P
3.3924904
Molar Refractivity
85.2205
Polarizability
34.556522
Polar Surface Area
78.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-3.37
Solubility (Water)
1.27e-01 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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