Molecule

ID:75273

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-12-8-3-6-7(11-5-10-6)4-9(8)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey
BTWUUHKQHOSMIN-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]cnc2cc1OC
Isomeric Smiles
O(c1c(cc2c(c1)nc[nH]2)OC)C
Calculated Properties
JChem
Acid pKa
12.5682745
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19619851
LogD (pH = 7.4)
0.8882707
Log P
0.9441615
Molar Refractivity
47.8949
Polarizability
19.67355
Polar Surface Area
47.14
Rotatable Bonds
2
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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