Molecule

ID:16280

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c7-6-3-8-2-1-5(6)4-9/h1-3,9H,4,7H2
InChIKey
VXHFPFMVXWCZLH-UHFFFAOYSA-N
Canonic Smiles
OCc1ccncc1N
Isomeric Smiles
c1(c(N)cncc1)CO
Calculated Properties
JChem
Acid pKa
14.76474
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1143879
LogD (pH = 7.4)
-0.84600353
Log P
-0.84070235
Molar Refractivity
35.4174
Polarizability
13.029423
Polar Surface Area
59.14
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
No Data Available
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Molecule Details
References
Bioactivity
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