Molecule

ID:34622

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₅O
Molecular Mass
163.1368
Exact Mass
163.04940981
Charge
0
InChI
InChI=1S/C6H5N5O/c7-6-11-10-5(12-6)4-3-8-1-2-9-4/h1-3H,(H2,7,11)
InChIKey
QQDRJXVMVLJNNN-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1cnccn1
Isomeric Smiles
c1cncc(n1)c1oc(nn1)N
Calculated Properties
JChem
Acid pKa
12.0795145
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2147151
LogD (pH = 7.4)
-1.2147232
Log P
-1.2147146
Molar Refractivity
51.5731
Polarizability
15.149147
Polar Surface Area
90.72
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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