Molecule

ID:4706

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₃F₃N₂O₅
Molecular Mass
476.4450296
Exact Mass
476.15590651
Charge
0
InChI
InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
InChIKey
TWVYNPULGKGJOS-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1onc2C(F)(F)F
Isomeric Smiles
CCCc1c2onc(C(F)(F)F)c2ccc1OCCCOc1cc2c(cc1)n(cc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9562714
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.8181784
LogD (pH = 7.4)
2.186074
Log P
5.369686
Molar Refractivity
117.6212
Polarizability
46.16363
Polar Surface Area
86.72
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.3
LOG S
-4.59
Solubility (Water)
1.22e-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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