Molecule

ID:64888

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)6-4-7(10)8-11-2-3-12(8)5-6/h2-5H,10H2,1H3
InChIKey
QVFPAYNERCLUMF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)c2n(c1)ccn2
Isomeric Smiles
c1c(cn2c(c1N)ncc2)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.75604045
LogD (pH = 7.4)
-0.0977303
Log P
-0.065899566
Molar Refractivity
52.6621
Polarizability
18.885313
Polar Surface Area
69.62
Rotatable Bonds
2
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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