Molecule

ID:92578

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-11-8(5-7(6-12)10-11)9-3-2-4-13-9/h2-5,12H,6H2,1H3
InChIKey
XKIFRVDOWHFUHG-UHFFFAOYSA-N
Canonic Smiles
OCc1nn(c(c1)c1ccco1)C
Isomeric Smiles
o1c(ccc1)c1cc(nn1C)CO
Calculated Properties
JChem
Acid pKa
13.967937
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.342695
LogD (pH = 7.4)
0.34270093
Log P
0.34270114
Molar Refractivity
58.6597
Polarizability
19.169056
Polar Surface Area
51.19
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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