Molecule

ID:42441

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-4-6(5(2)12)3-7(8(10)13)9(14)11-4/h3H,1-2H3,(H2,10,13)(H,11,14)
InChIKey
OHAQWEZPEZJQRK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(C(=O)N)c(=O)[nH]c1C
Isomeric Smiles
c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N
Calculated Properties
JChem
Acid pKa
10.190912
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2360939
LogD (pH = 7.4)
-1.2367077
Log P
-1.2360855
Molar Refractivity
51.3112
Polarizability
18.657387
Polar Surface Area
89.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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