Molecule

ID:58652

General Information
Structure
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c1-4-5(6(11)12-2)3-9-7(8)10-4/h3H,1-2H3,(H2,8,9,10)
InChIKey
TXAIGQFUQLUQJJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(nc1C)N
Isomeric Smiles
c1nc(nc(c1C(=O)OC)C)N
Calculated Properties
JChem
Acid pKa
15.558422
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.033442736
LogD (pH = 7.4)
0.03443005
Log P
0.034442656
Molar Refractivity
43.9855
Polarizability
15.938579
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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