Molecule

ID:3797

General Information
Structure
Molecular Formula
C₁₄H₁₂F₂N₂O₃S
Molecular Mass
326.3184864
Exact Mass
326.05366969
Charge
0
InChI
InChI=1S/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
InChIKey
NTDFJEKGSGSXME-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)CNC(=O)c1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
c1cc(ccc1C(=O)NCc1c(cc(cc1)F)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.949516
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6634562
LogD (pH = 7.4)
1.6623861
Log P
1.6634699
Molar Refractivity
77.2364
Polarizability
29.381397
Polar Surface Area
89.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.02
LOG S
-4.24
Solubility (Water)
1.89e-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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