Molecule

ID:15523

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4,7H
InChIKey
HVPQJGPSDXISJA-UHFFFAOYSA-N
Canonic Smiles
O=c1nccc2n1cc[nH]2
Isomeric Smiles
c1(=O)n2c(ccn1)[nH]cc2
Calculated Properties
JChem
Acid pKa
15.552443
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3092466
LogD (pH = 7.4)
-0.30466813
Log P
-0.30460945
Molar Refractivity
45.0947
Polarizability
12.953322
Polar Surface Area
44.7
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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