Molecule

ID:129159

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇ClFN₅S
Molecular Mass
401.8881832
Exact Mass
401.08772247
Charge
0
InChI
InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
InChIKey
IENZFHBNCRQMNP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1F)CN1CCC(CC1)Nc1ncnc2c1cc(s2)Cl
Isomeric Smiles
s1c2ncnc(c2cc1Cl)NC1CCN(CC1)Cc1ccc(F)c(c1)C#N
Calculated Properties
JChem
Acid pKa
18.387896
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9566802
LogD (pH = 7.4)
3.5653563
Log P
3.880576
Molar Refractivity
106.4887
Polarizability
40.083935
Polar Surface Area
64.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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