Molecule
ID:110998
General Information
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,14,15)
InChIKey
ZYXOZGMXIZPGJU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NN(C(=O)C1)c1ccccc1
Isomeric Smiles
OC(=O)C1CC(=O)N(N1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.801379
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2940475
LogD (pH = 7.4)
-2.8549263
Log P
0.40682793
Molar Refractivity
61.922
Polarizability
20.149427
Polar Surface Area
69.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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