Molecule

ID:115840

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c1-5-3-2-4-6(10-5)7-11-12-8(9)13-7/h2-4H,1H3,(H2,9,12)
InChIKey
DKQVSXHRKAGNET-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)c1nnc(o1)N
Isomeric Smiles
c1(oc(nn1)N)c1nc(ccc1)C
Calculated Properties
JChem
Acid pKa
12.312445
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.1343263
LogD (pH = 7.4)
0.1343229
Log P
0.1343279
Molar Refractivity
58.3215
Polarizability
17.748224
Polar Surface Area
77.83
Rotatable Bonds
1
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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