Molecule

ID:60955

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₃
Molecular Mass
209.20194
Exact Mass
209.08004123
Charge
0
InChI
InChI=1S/C9H11N3O3/c1-15-8(13)4-6-5-12-7(2-3-10-12)11-9(6)14/h2-3,6H,4-5H2,1H3,(H,11,14)
InChIKey
WZBLIJKCDXMWDG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1Cn2nccc2NC1=O
Isomeric Smiles
c12NC(=O)C(Cn1ncc2)CC(=O)OC
Calculated Properties
JChem
Acid pKa
13.409917
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.52042186
LogD (pH = 7.4)
-0.52034515
Log P
-0.5203438
Molar Refractivity
62.828
Polarizability
19.538485
Polar Surface Area
73.22
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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