Molecule

ID:4807

General Information
Structure
Molecular Formula
C₁₆H₂₀F₃N₃O₂
Molecular Mass
343.3441096
Exact Mass
343.15076156
Charge
0
InChI
InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
InChIKey
SWKGZJAAGSVROJ-MWLCHTKSSA-N
Canonic Smiles
N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1C
Isomeric Smiles
c1c(c(cc(c1F)F)C[C@H](CC(=O)N1CCCNC(=O)[C@H]1C)N)F
Calculated Properties
JChem
Acid pKa
12.921299
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2573447
LogD (pH = 7.4)
-0.8099378
Log P
0.5828697
Molar Refractivity
82.1992
Polarizability
31.167387
Polar Surface Area
75.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.74
LOG S
-3.15
Solubility (Water)
2.44e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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