Molecule

ID:50251

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c1-11-5(10)4-2-8-6(7)9-3-4/h2-3H,1H3,(H2,7,8,9)
InChIKey
JVHBXKOTWYZYDF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(nc1)N
Isomeric Smiles
c1(C(=O)OC)cnc(nc1)N
Calculated Properties
JChem
Acid pKa
15.411718
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.09698716
LogD (pH = 7.4)
-0.09692827
Log P
-0.09692751
Molar Refractivity
39.394
Polarizability
14.18982
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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