Molecule

ID:31243

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O₂
Molecular Mass
207.18936
Exact Mass
207.07562455
Charge
0
InChI
InChI=1S/C8H9N5O2/c1-13-8-5(2-12-13)7(10-4-11-8)9-3-6(14)15/h2,4H,3H2,1H3,(H,14,15)(H,9,10,11)
InChIKey
ATVCUEAYAKIZSV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ncnc2c1cnn2C
Isomeric Smiles
c12c(n(nc1)C)ncnc2NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4443486
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.7760372
LogD (pH = 7.4)
-3.5321906
Log P
-2.7487934
Molar Refractivity
64.4979
Polarizability
19.38519
Polar Surface Area
92.93
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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