Molecule

ID:66686

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O
Molecular Mass
111.102
Exact Mass
111.0432618
Charge
0
InChI
InChI=1S/C4H5N3O/c5-3-4(8)7-2-1-6-3/h1-2H,(H2,5,6)(H,7,8)
InChIKey
KQLHRXQKORXSTC-UHFFFAOYSA-N
Canonic Smiles
Nc1nccnc1O
Isomeric Smiles
c1(c(nccn1)O)N
Calculated Properties
JChem
Acid pKa
11.534696
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.40601817
LogD (pH = 7.4)
-0.40571105
Log P
-0.40567526
Molar Refractivity
29.0525
Polarizability
10.344083
Polar Surface Area
72.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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