Molecule

ID:5182

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀F₃N₃O₄S₂
Molecular Mass
417.3828096
Exact Mass
417.00648248
Charge
0
InChI
InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
InChIKey
RGVVHQNJKUNSFQ-WDZFZDKYSA-N
Canonic Smiles
N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)/S1
Isomeric Smiles
O=S(=O)(N)c1c(C(F)(F)F)cc(cc1)c1oc(cc1)/C=C/1\SC(=N)NC1=O
Calculated Properties
JChem
Acid pKa
9.345064
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9738774
LogD (pH = 7.4)
1.9696316
Log P
1.9739729
Molar Refractivity
104.2292
Polarizability
36.168922
Polar Surface Area
126.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.8
LOG S
-3.88
Solubility (Water)
5.46e-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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