Molecule

ID:67717

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3
InChIKey
STWMPIWLSQKHSJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccncc1N
Isomeric Smiles
c1c(c(ccn1)OC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0651569
LogD (pH = 7.4)
-0.31668875
Log P
-0.23102383
Molar Refractivity
35.0647
Polarizability
13.089992
Polar Surface Area
48.14
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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