Molecule

ID:18598

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O₂
Molecular Mass
207.18936
Exact Mass
207.07562455
Charge
0
InChI
InChI=1S/C8H9N5O2/c14-5(15)1-2-9-7-6-8(11-3-10-6)13-4-12-7/h3-4H,1-2H2,(H,14,15)(H2,9,10,11,12,13)
InChIKey
ALBHTZMRHDQGAA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1ncnc2c1nc[nH]2
Isomeric Smiles
c12c([nH]cn1)ncnc2NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0002975
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.0836675
LogD (pH = 7.4)
-3.5604482
Log P
-1.868892
Molar Refractivity
52.8767
Polarizability
19.469055
Polar Surface Area
103.79
Rotatable Bonds
4
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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