Molecule

ID:45586

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)7-2-4-10-5-3-7/h2-6H,1H3,(H,11,12)(H,13,14)
InChIKey
DYXRSQPSAHILRE-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)c1ccncc1
Isomeric Smiles
C(=O)(NC(C(=O)O)C)c1ccncc1
Calculated Properties
JChem
Acid pKa
2.9361482
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4095333
LogD (pH = 7.4)
-3.5699406
Log P
-0.7651414
Molar Refractivity
48.4547
Polarizability
18.386757
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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