Molecule

ID:5607

General Information
Structure
Molecular Formula
C₂₀H₁₀F₇NO₄
Molecular Mass
461.2865224
Exact Mass
461.04980535
Charge
0
InChI
InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
InChIKey
ULMUPVXFUDHRGH-UHFFFAOYSA-N
Canonic Smiles
O=C(C1=C(CC=C1)C(=O)O)Nc1c(F)c(F)c(c(c1F)F)c1cccc(c1)OC(F)(F)F
Isomeric Smiles
OC(=O)C1=C(C=CC1)C(=O)Nc1c(F)c(F)c(c(F)c1F)c1cc(OC(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
2.563649
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6143112
LogD (pH = 7.4)
1.9426538
Log P
5.452554
Molar Refractivity
94.586
Polarizability
35.73504
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.97
LOG S
-4.51
Solubility (Water)
1.43e-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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