Molecule

ID:21445

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)
InChIKey
QPHBCOSULYSASF-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1)N
Isomeric Smiles
c1cnc(cc1OC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.101786
LogD (pH = 7.4)
-0.4185638
Log P
0.3634337
Molar Refractivity
35.3782
Polarizability
13.0886
Polar Surface Area
48.14
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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