Molecule

ID:116226

General Information
Structure
Molecular Formula
C₆H₅N₃O₂
Molecular Mass
151.1228
Exact Mass
151.03817642
Charge
0
InChI
InChI=1S/C6H5N3O2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
InChIKey
RNARLYVZVOWYHW-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccco1
Isomeric Smiles
c1(oc(nn1)N)c1occc1
Calculated Properties
JChem
Acid pKa
12.072971
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.10497365
LogD (pH = 7.4)
-0.10498219
Log P
-0.10497352
Molar Refractivity
48.6498
Polarizability
13.818138
Polar Surface Area
78.08
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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