Molecule

ID:53226

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-5-7-11-12-8(13-7)6-1-3-10-4-2-6/h1-4H,5,9H2
InChIKey
ZYRQEBXPMGBZIB-UHFFFAOYSA-N
Canonic Smiles
NCc1nnc(o1)c1ccncc1
Isomeric Smiles
c1nccc(c1)c1oc(nn1)CN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.7131784
LogD (pH = 7.4)
-1.2452556
Log P
-1.0392817
Molar Refractivity
57.7287
Polarizability
18.19516
Polar Surface Area
77.83
Rotatable Bonds
2
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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