Molecule

ID:65042

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O₂
Molecular Mass
151.1228
Exact Mass
151.03817642
Charge
0
InChI
InChI=1S/C6H5N3O2/c10-6(11)4-3-9-5(8-4)1-2-7-9/h1-3,7H,(H,10,11)
InChIKey
BSHRFDLYTAKECP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)cc[nH]2
Isomeric Smiles
c1[nH]n2c(c1)nc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9748125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8454242
LogD (pH = 7.4)
-3.080134
Log P
-1.1108953
Molar Refractivity
56.9581
Polarizability
13.438667
Polar Surface Area
70.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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