Molecule

ID:34068

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O
Molecular Mass
192.21778
Exact Mass
192.10111102
Charge
0
InChI
InChI=1S/C9H12N4O/c1-6-4-11-8(5-12-13-10)7(2)9(6)14-3/h4H,5H2,1-3H3
InChIKey
DOIVWEUSKRITNF-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCc1ncc(c(c1C)OC)C
Isomeric Smiles
[N+](=[N-])=NCc1c(c(c(cn1)C)OC)C
Calculated Properties
JChem
Acid pKa
4.3396664
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7499752
LogD (pH = 7.4)
1.5926455
Log P
0.511184
Molar Refractivity
53.0329
Polarizability
19.595667
Polar Surface Area
51.55
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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