Molecule

ID:23261

General Information
Structure
Molecular Formula
C₁₁H₁₅FN₂O
Molecular Mass
210.2480032
Exact Mass
210.11684133
Charge
0
InChI
InChI=1S/C11H15FN2O/c1-11(2,3)10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,13H2,1-3H3,(H,14,15)
InChIKey
YMCMQUDIZFLEEA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cc(N)ccc1F
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1F)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.742294
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3185818
LogD (pH = 7.4)
2.3241777
Log P
2.3242686
Molar Refractivity
59.5402
Polarizability
21.549145
Polar Surface Area
55.12
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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