Molecule

ID:67953

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c1-11-6(10)4-2-8-3-5(7)9-4/h2-3H,1H3,(H2,7,9)
InChIKey
MFQOPTGQOOILCR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cncc(n1)N
Isomeric Smiles
c1(cncc(n1)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
19.055096
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5072407
LogD (pH = 7.4)
-0.5072402
Log P
-0.5072402
Molar Refractivity
38.4114
Polarizability
14.193137
Polar Surface Area
78.1
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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