Molecule

ID:67248

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-9(2)8(12)11-7-6(13-9)4-3-5-10-7/h3-5H,1-2H3,(H,10,11,12)
InChIKey
DMLNXUUGRSBBBR-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ncccc2OC1(C)C
Isomeric Smiles
O1c2c(NC(=O)C1(C)C)nccc2
Calculated Properties
JChem
Acid pKa
10.990941
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1243488
LogD (pH = 7.4)
1.1327133
Log P
1.1329292
Molar Refractivity
48.1889
Polarizability
17.970196
Polar Surface Area
51.22
Rotatable Bonds
0
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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