Molecule

ID:37536

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂O
Molecular Mass
220.2428232
Exact Mass
220.10119127
Charge
0
InChI
InChI=1S/C12H13FN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-6,16H,7H2,1-2H3
InChIKey
AMEJWZHXFGFEHG-UHFFFAOYSA-N
Canonic Smiles
OCc1c(C)nn(c1C)c1ccc(cc1)F
Isomeric Smiles
c1(c(c(nn1c1ccc(cc1)F)C)CO)C
Calculated Properties
JChem
Acid pKa
14.5857315
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7646394
LogD (pH = 7.4)
1.765339
Log P
1.765348
Molar Refractivity
61.1932
Polarizability
23.04033
Polar Surface Area
38.05
Rotatable Bonds
2
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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