Molecule

ID:36037

General Information
Structure
Molecular Formula
C₁₂H₁₃FN₂
Molecular Mass
204.2434232
Exact Mass
204.10627665
Charge
0
InChI
InChI=1S/C12H13FN2/c1-15-5-4-10-9-3-2-8(13)6-11(9)14-12(10)7-15/h2-3,6,14H,4-5,7H2,1H3
InChIKey
QODRDDGJXSQNFK-UHFFFAOYSA-N
Canonic Smiles
CN1CCc2c(C1)[nH]c1c2ccc(c1)F
Isomeric Smiles
N1(Cc2[nH]c3cc(ccc3c2CC1)F)C
Calculated Properties
JChem
Acid pKa
16.033699
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.92119557
LogD (pH = 7.4)
2.042128
Log P
2.1159961
Molar Refractivity
59.0907
Polarizability
23.268183
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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