Molecule
ID:50830
General Information
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c10-6-2-3-7-5-1-4-8-9(5)6/h1-4,7H
InChIKey
NOSYRIKBTPXMRH-UHFFFAOYSA-N
Canonic Smiles
O=c1cc[nH]c2n1ncc2
Isomeric Smiles
n12c(ccn2)[nH]ccc1=O
Calculated Properties
JChem
Acid pKa
11.986007
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1055664
LogD (pH = 7.4)
0.10555584
Log P
0.10556655
Molar Refractivity
36.8269
Polarizability
12.92069
Polar Surface Area
46.92
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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