Molecule

ID:63136

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c7-6-2-1-5(4-9)3-8-6/h1-3,9H,4H2,(H2,7,8)
InChIKey
TXPRFSOGPYITOT-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1)N
Isomeric Smiles
n1c(N)ccc(c1)CO
Calculated Properties
JChem
Acid pKa
14.854356
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0958667
LogD (pH = 7.4)
-0.2859012
Log P
-0.2462448
Molar Refractivity
35.7309
Polarizability
13.029104
Polar Surface Area
59.14
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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