Molecule

ID:1291

General Information
Structure
Molecular Formula
C₁₆H₁₁F₃N₂O₃S
Molecular Mass
368.3303496
Exact Mass
368.04424788
Charge
0
InChI
InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)
InChIKey
DNZPLHRZXUJATK-UHFFFAOYSA-N
Canonic Smiles
S=C1NC(=O)C(C(=O)N1)Cc1ccc(o1)c1ccccc1C(F)(F)F
Isomeric Smiles
S=C1NC(=O)C(Cc2oc(c3c(cccc3)C(F)(F)F)cc2)C(=O)N1
Calculated Properties
JChem
Acid pKa
3.4149048
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2949332
LogD (pH = 7.4)
0.99407256
Log P
3.0895996
Molar Refractivity
86.7685
Polarizability
33.55734
Polar Surface Area
71.34
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-4.25
Solubility (Water)
2.06e-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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