Molecule
ID:52471
General Information
Molecular Formula
C₇H₅N₃O
Molecular Mass
147.1341
Exact Mass
147.0432618
Charge
0
InChI
InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
InChIKey
DMSSTTLDFWKBSX-UHFFFAOYSA-N
Canonic Smiles
O=c1nn[nH]c2c1cccc2
Isomeric Smiles
[nH]1nnc(=O)c2c1cccc2
Calculated Properties
JChem
Acid pKa
7.9517565
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.672525
LogD (pH = 7.4)
1.5768749
Log P
1.6739247
Molar Refractivity
42.6732
Polarizability
14.336074
Polar Surface Area
53.82
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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