Molecule

ID:76509

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃S₂
Molecular Mass
293.45076
Exact Mass
293.10203962
Charge
0
InChI
InChI=1S/C14H19N3S2/c1-7-8(2)10(4)12(11(5)9(7)3)6-18-14-17-16-13(15)19-14/h6H2,1-5H3,(H2,15,16)
InChIKey
WJFVAXOOPCPTPI-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)SCc1c(C)c(C)c(c(c1C)C)C
Isomeric Smiles
s1c(nnc1SCc1c(c(c(c(c1C)C)C)C)C)N
Calculated Properties
JChem
Acid pKa
14.472848
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.1038833
LogD (pH = 7.4)
5.103885
Log P
5.103885
Molar Refractivity
87.6629
Polarizability
31.705666
Polar Surface Area
51.8
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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