Molecule

ID:67753

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-6-4-1-2-8-3-5(4)9-7(12)10-6/h1-3H,(H2,9,10,11,12)
InChIKey
MNNWQAIAFUMNOS-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2cnccc2c(=O)[nH]1
Isomeric Smiles
c1(=O)[nH]c2c(c(=O)[nH]1)ccnc2
Calculated Properties
JChem
Acid pKa
9.394999
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.17877647
LogD (pH = 7.4)
0.17495471
Log P
0.17927516
Molar Refractivity
41.6192
Polarizability
14.681559
Polar Surface Area
71.09
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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