Molecule

ID:117115

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₆O₂
Molecular Mass
236.23058
Exact Mass
236.10217365
Charge
0
InChI
InChI=1S/C9H12N6O2/c1-3-15-9-7(12-13-15)8(10-5-11-9)14(2)4-6(16)17/h5H,3-4H2,1-2H3,(H,16,17)
InChIKey
GKDSXTKPSZRADP-UHFFFAOYSA-N
Canonic Smiles
CCn1nnc2c1ncnc2N(CC(=O)O)C
Isomeric Smiles
c12nnn(c1ncnc2N(CC(=O)O)C)CC
Calculated Properties
JChem
Acid pKa
3.466307
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.4474902
LogD (pH = 7.4)
-2.9140036
Log P
-0.4653027
Molar Refractivity
71.4663
Polarizability
22.22109
Polar Surface Area
97.03
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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