Molecule

ID:45904

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-6(9(13)14)11-8(12)7-3-2-4-10-5-7/h2-6H,1H3,(H,11,12)(H,13,14)
InChIKey
BXXVFSAYKXAKAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC(=O)c1cccnc1)C
Isomeric Smiles
C(=O)(NC(C(=O)O)C)c1cnccc1
Calculated Properties
JChem
Acid pKa
3.0226302
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.37997
LogD (pH = 7.4)
-3.5639682
Log P
-0.8593534
Molar Refractivity
48.4547
Polarizability
18.387362
Polar Surface Area
79.29
Rotatable Bonds
3
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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