Molecule

ID:108673

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₄O
Molecular Mass
178.1912
Exact Mass
178.08546096
Charge
0
InChI
InChI=1S/C8H10N4O/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12)
InChIKey
NXBUZBZGNABKHN-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ncnc2c1[nH]cn2)C
Isomeric Smiles
CC(C)Oc1ncnc2c1[nH]cn2
Calculated Properties
JChem
Acid pKa
8.632212
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.823949
LogD (pH = 7.4)
0.8483995
Log P
0.8711674
Molar Refractivity
49.1497
Polarizability
18.428024
Polar Surface Area
63.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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