Molecule

ID:113515

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₅O
Molecular Mass
165.15268
Exact Mass
165.06505987
Charge
0
InChI
InChI=1S/C6H7N5O/c1-3-2-4(12)11-6(8-3)9-5(7)10-11/h2,12H,1H3,(H2,7,10)
InChIKey
YMISIYGVEADHLQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)n2c(n1)nc(n2)N
Isomeric Smiles
n12c(nc(n2)N)nc(cc1O)C
Calculated Properties
JChem
Acid pKa
8.562816
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.020882031
LogD (pH = 7.4)
-0.048901837
Log P
-0.020491485
Molar Refractivity
54.077
Polarizability
15.125257
Polar Surface Area
89.33
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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