Molecule

ID:34527

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆FN₃O
Molecular Mass
237.2733432
Exact Mass
237.12774037
Charge
0
InChI
InChI=1S/C12H16FN3O/c13-9-1-3-10(4-2-9)16-12(11(14)17)5-7-15-8-6-12/h1-4,15-16H,5-8H2,(H2,14,17)
InChIKey
MXIYSEXKUHNEGA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(CCNCC1)Nc1ccc(cc1)F
Isomeric Smiles
N1CCC(CC1)(C(=O)N)Nc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
15.012818
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.0708528
LogD (pH = 7.4)
-2.1792114
Log P
0.13167192
Molar Refractivity
64.5712
Polarizability
24.205324
Polar Surface Area
67.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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