Molecule

ID:87519

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O₂
Molecular Mass
151.1228
Exact Mass
151.03817642
Charge
0
InChI
InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
InChIKey
HASUWNAFLUMMFI-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(O)c2c(n1)[nH]cc2
Isomeric Smiles
n1c(c2c(nc1O)[nH]cc2)O
Calculated Properties
JChem
Acid pKa
12.193881
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.182071
LogD (pH = 7.4)
1.1820656
Log P
1.1820724
Molar Refractivity
37.9827
Polarizability
14.355675
Polar Surface Area
82.03
Rotatable Bonds
0
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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