Molecule

ID:102017

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-12-7-4-6(5-10)8(13-2)9(11-7)14-3/h4H,1-3H3
InChIKey
QLFRGCBMTMLNDN-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)c(c(c1)C#N)OC
Isomeric Smiles
c1c(nc(c(c1C#N)OC)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.3275708
LogD (pH = 7.4)
1.3275708
Log P
1.3275708
Molar Refractivity
49.6393
Polarizability
18.885612
Polar Surface Area
64.37
Rotatable Bonds
3
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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