Molecule

ID:37876

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FN₃O
Molecular Mass
221.2308832
Exact Mass
221.09644024
Charge
0
InChI
InChI=1S/C11H12FN3O/c1-13-7-6-10-14-11(16-15-10)8-4-2-3-5-9(8)12/h2-5,13H,6-7H2,1H3
InChIKey
ZGRKRQBJDMVDIW-UHFFFAOYSA-N
Canonic Smiles
CNCCc1noc(n1)c1ccccc1F
Isomeric Smiles
N(CCc1nc(on1)c1ccccc1F)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0781949
LogD (pH = 7.4)
0.19811246
Log P
2.177138
Molar Refractivity
69.4502
Polarizability
22.369347
Polar Surface Area
50.95
Rotatable Bonds
4
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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