Molecule

ID:4967

General Information
Structure
Molecular Formula
C₂₃H₃₀F₃N₃O₃
Molecular Mass
453.4978096
Exact Mass
453.2239265
Charge
0
InChI
InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
InChIKey
FAVXIEFZKPJZRT-NRFANRHFSA-N
Canonic Smiles
O=C(N(C1CCN(CC1)CC1(CC1)C(=O)N)C1CC1)c1ccc(cc1)C(C(F)(F)F)(O)C
Isomeric Smiles
O=C(N)C1(CC1)CN1CCC(CC1)N(C1CC1)C(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.704575
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4277712
LogD (pH = 7.4)
0.09779468
Log P
1.6992276
Molar Refractivity
114.046
Polarizability
43.07223
Polar Surface Area
86.87
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.01
LOG S
-4.01
Solubility (Water)
4.42e-02 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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