Molecule

ID:35761

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆FN₃O₂
Molecular Mass
301.3155432
Exact Mass
301.12265499
Charge
0
InChI
InChI=1S/C16H16FN3O2/c17-13-3-1-2-12(10-13)14-4-5-15(19-18-14)20-8-6-11(7-9-20)16(21)22/h1-5,10-11H,6-9H2,(H,21,22)
InChIKey
VNKFYDVYKILQCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(nn1)c1cccc(c1)F
Isomeric Smiles
n1nc(c2cc(F)ccc2)ccc1N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.327742
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.35853
LogD (pH = 7.4)
-0.33517534
Log P
2.3215802
Molar Refractivity
81.869
Polarizability
31.127718
Polar Surface Area
66.32
Rotatable Bonds
3
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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