Molecule

ID:114307

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-2-5-3-6(9)8-4-7-5/h3-4H,2H2,1H3,(H,7,8,9)
InChIKey
SWJOGZCZSPXIJG-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(O)ncn1
Isomeric Smiles
n1c(cc(nc1)CC)O
Calculated Properties
JChem
Acid pKa
12.458758
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.17252
LogD (pH = 7.4)
1.1725298
Log P
1.1725336
Molar Refractivity
34.2351
Polarizability
12.761262
Polar Surface Area
46.01
Rotatable Bonds
1
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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