Molecule

ID:60799

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c1-12-7-5(6(8)10-11)3-2-4-9-7/h2-4,11H,1H3,(H2,8,10)
InChIKey
RAYUQMMNNYGOOE-UHFFFAOYSA-N
Canonic Smiles
COc1ncccc1C(=N)NO
Isomeric Smiles
c1(C(=N)NO)c(nccc1)OC
Calculated Properties
JChem
Acid pKa
14.744047
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.071571454
LogD (pH = 7.4)
0.17301878
Log P
0.17447974
Molar Refractivity
64.6077
Polarizability
16.312525
Polar Surface Area
78.23
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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