Molecule

ID:118493

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c1-6-2-3-8(13)7(4-6)12-5-9-10-11-12/h2-5,13H,1H3
InChIKey
MDBBXCCZFCNCQC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)n1cnnn1)O
Isomeric Smiles
n1(nnnc1)c1c(ccc(c1)C)O
Calculated Properties
JChem
Acid pKa
9.838588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2205063
LogD (pH = 7.4)
1.2189565
Log P
1.2205262
Molar Refractivity
50.015
Polarizability
18.040293
Polar Surface Area
63.83
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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