Molecule

ID:35499

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂
Molecular Mass
204.2434232
Exact Mass
204.10627665
Charge
0
InChI
InChI=1S/C12H13FN2/c1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3
InChIKey
PXCCYWKGOYWGFS-UHFFFAOYSA-N
Canonic Smiles
CN1Cc2c(CC1)[nH]c1c2cc(F)cc1
Isomeric Smiles
c12c([nH]c3c1cc(cc3)F)CCN(C2)C
Calculated Properties
JChem
Acid pKa
15.986136
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.49458966
LogD (pH = 7.4)
1.7731545
Log P
1.8872947
Molar Refractivity
59.2011
Polarizability
23.266453
Polar Surface Area
19.03
Rotatable Bonds
0
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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