Molecule

ID:43540

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
InChIKey
IGHWNCLZGNNKBN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)/C(=N\O)/N
Isomeric Smiles
C(=N\O)(\c1ccc(C(=O)OC)cc1)/N
Calculated Properties
JChem
Acid pKa
8.796471
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.87162775
LogD (pH = 7.4)
0.8762106
Log P
0.89400953
Molar Refractivity
51.1055
Polarizability
19.171055
Polar Surface Area
84.91
Rotatable Bonds
3
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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