Molecule

ID:39775

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13/h3-5H,1-2H3,(H,11,12,13)
InChIKey
DMSRMHGCZUXCMJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)nc[nH]c2=O
Isomeric Smiles
c12c(nc[nH]c1=O)cc(c(c2)OC)OC
Calculated Properties
JChem
Acid pKa
10.234496
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.40801066
LogD (pH = 7.4)
0.40886113
Log P
0.40939927
Molar Refractivity
55.8258
Polarizability
20.072647
Polar Surface Area
59.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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