Molecule

ID:129198

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₀Cl₂F₅N₅S
Molecular Mass
494.268516
Exact Mass
492.99541281
Charge
0
InChI
InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2
InChIKey
MWMQNVGAHVXSPE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nn(c(c1SC(F)F)NCc1ccccn1)c1c(Cl)cc(cc1Cl)C(F)(F)F
Isomeric Smiles
Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(C#N)c(SC(F)F)c1NCc1ncccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.2181926
LogD (pH = 7.4)
6.224974
Log P
6.2250614
Molar Refractivity
109.6699
Polarizability
40.473217
Polar Surface Area
66.53
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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