Molecule

ID:66690

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O
Molecular Mass
111.102
Exact Mass
111.0432618
Charge
0
InChI
InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
InChIKey
XQCZBXHVTFVIFE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc(n1)N
Isomeric Smiles
c1(nc(ccn1)O)N
Calculated Properties
JChem
LogD (pH = 7.4)
0.19
LogD (pH = 5.5)
0.19
Log P
0.19
Rotatable Bonds
0
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
10.18
Polar Surface Area
72.03
Polarizability
10.06
Molar Refractivity
29.66
LOG S
-0.72
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
References
Bioactivity
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