Molecule

ID:753

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅F₃N₂OS
Molecular Mass
434.5176096
Exact Mass
434.16396909
Charge
0
InChI
InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2
InChIKey
NJMYODHXAKYRHW-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
Isomeric Smiles
S1c2c(C(=CCCN3CCN(CC3)CCO)c3c1cccc3)cc(cc2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.593099
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.669585
LogD (pH = 7.4)
3.4309251
Log P
4.4967875
Molar Refractivity
128.1692
Polarizability
44.335587
Polar Surface Area
26.71
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.56
LOG S
-5.04
Solubility (Water)
3.99e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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