Molecule

ID:72198

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃O₂
Molecular Mass
129.11728
Exact Mass
129.05382648
Charge
0
InChI
InChI=1S/C4H7N3O2/c1-8-2-3-6-4(5)7-9-3/h2H2,1H3,(H2,5,7)
InChIKey
OOUORMCQSPGAQB-UHFFFAOYSA-N
Canonic Smiles
COCc1nc(no1)N
Isomeric Smiles
C(c1onc(n1)N)OC
Calculated Properties
JChem
Acid pKa
13.072721
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.54992527
LogD (pH = 7.4)
-0.54992604
Log P
-0.54992515
Molar Refractivity
32.2146
Polarizability
11.110789
Polar Surface Area
74.17
Rotatable Bonds
2
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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