Molecule

ID:28065

General Information
Structure
Molecular Formula
C₁₄H₁₈ClN₃OS
Molecular Mass
311.83022
Exact Mass
311.08591089
Charge
0
InChI
InChI=1S/C14H18ClN3OS/c1-5-18-13(16-17-14(18)20)10(4)19-11-6-8(2)12(15)9(3)7-11/h6-7,10H,5H2,1-4H3,(H,17,20)
InChIKey
HZZZPAHRNCNECH-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1cc(C)c(c(c1)C)Cl)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(c(c(c1)C)Cl)C)C)CC
Calculated Properties
JChem
Acid pKa
7.506984
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.087774
LogD (pH = 7.4)
3.8536007
Log P
4.0918856
Molar Refractivity
86.1413
Polarizability
32.286877
Polar Surface Area
39.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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