Molecule

ID:97833

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈FN₃
Molecular Mass
223.2898232
Exact Mass
223.14847581
Charge
0
InChI
InChI=1S/C12H18FN3/c1-8-6-16(7-9(2)15-8)12-4-3-10(14)5-11(12)13/h3-5,8-9,15H,6-7,14H2,1-2H3/t8-,9+
InChIKey
FKXNCZPJTRPOGY-DTORHVGOSA-N
Canonic Smiles
C[C@@H]1N[C@H](C)CN(C1)c1ccc(cc1F)N
Isomeric Smiles
Nc1cc(c(cc1)N1C[C@H](N[C@H](C1)C)C)F
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4589636
LogD (pH = 7.4)
0.05749262
Log P
1.6922873
Molar Refractivity
64.9964
Polarizability
24.108068
Polar Surface Area
41.29
Rotatable Bonds
1
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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