Molecule

ID:77023

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-5-9(12)11-7-4-2-3-6(10)8(7)13-5/h2-5H,10H2,1H3,(H,11,12)
InChIKey
UHRVKUQPJJFREE-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2cccc(c2OC1C)N
Isomeric Smiles
N1c2cccc(c2OC(C1=O)C)N
Calculated Properties
JChem
Acid pKa
11.510439
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.48399633
LogD (pH = 7.4)
0.494287
Log P
0.49445224
Molar Refractivity
50.0194
Polarizability
18.15738
Polar Surface Area
64.35
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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