Molecule

ID:117892

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h4H,1-3H2,(H2,7,9)
InChIKey
SGIYQJYIQHIAKP-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)C1CCCO1
Isomeric Smiles
c1(oc(nn1)N)C1OCCC1
Calculated Properties
JChem
Acid pKa
11.49553
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6232944
LogD (pH = 7.4)
-0.62332624
Log P
-0.62329346
Molar Refractivity
39.3377
Polarizability
14.033763
Polar Surface Area
74.17
Rotatable Bonds
1
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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