Molecule

ID:3485

General Information
Structure
Molecular Formula
C₁₄H₁₂F₂N₂O₃S
Molecular Mass
326.3184864
Exact Mass
326.05366969
Charge
0
InChI
InChI=1S/C14H12F2N2O3S/c15-12-2-1-3-13(16)11(12)8-18-14(19)9-4-6-10(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
InChIKey
ZFNCKGXGCCDDFN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)cccc1F
Isomeric Smiles
c1cc(ccc1C(=O)NCc1c(cccc1F)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.949473
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6634562
LogD (pH = 7.4)
1.662386
Log P
1.6634699
Molar Refractivity
77.2364
Polarizability
29.381258
Polar Surface Area
89.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.96
LOG S
-4.19
Solubility (Water)
2.10e-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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