Molecule

ID:5746

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃F₃N₂O₃
Molecular Mass
372.3820296
Exact Mass
372.16607727
Charge
0
InChI
InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1
InChIKey
MZNXJCZDQRNGRC-GJZGRUSLSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1)NC(=O)C)C
Isomeric Smiles
C(F)(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CC(C)C
Calculated Properties
JChem
Acid pKa
10.99806
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0760057
LogD (pH = 7.4)
3.0759099
Log P
3.076007
Molar Refractivity
90.0924
Polarizability
34.236958
Polar Surface Area
75.27
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.77
LOG S
-5.03
Solubility (Water)
3.46e-03 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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