Molecule

ID:88628

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c1-14-9(13)7-3-5-2-6(10)4-11-8(5)12-7/h2-4H,10H2,1H3,(H,11,12)
InChIKey
KBOWEPWOSHLMGE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)ncc(c2)N
Isomeric Smiles
O=C(c1cc2c(ncc(c2)N)[nH]1)OC
Calculated Properties
JChem
Acid pKa
12.135523
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.23032764
LogD (pH = 7.4)
0.31511477
Log P
0.31634957
Molar Refractivity
51.5434
Polarizability
19.553051
Polar Surface Area
81.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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