Molecule

ID:53153

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O
Molecular Mass
111.102
Exact Mass
111.0432618
Charge
0
InChI
InChI=1S/C4H5N3O/c5-4-6-1-3(8)2-7-4/h1-2,8H,(H2,5,6,7)
InChIKey
NVYMOVCPYONOSF-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc(nc1)N
Isomeric Smiles
c1(cnc(nc1)N)O
Calculated Properties
JChem
Acid pKa
9.489307
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.40706676
LogD (pH = 7.4)
-0.40747046
Log P
-0.4039698
Molar Refractivity
29.3496
Polarizability
10.343155
Polar Surface Area
72.03
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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