Molecule

ID:27773

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃S₂
Molecular Mass
273.37654
Exact Mass
273.03943937
Charge
0
InChI
InChI=1S/C13H11N3S2/c1-2-7-16-12(14-15-13(16)17)10-8-18-11-6-4-3-5-9(10)11/h2-6,8H,1,7H2,(H,15,17)
InChIKey
SZKCWDGVAHFHQH-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1csc2c1cccc2
Isomeric Smiles
c1(c2csc3c2cccc3)n(c(nn1)S)CC=C
Calculated Properties
JChem
Acid pKa
8.092741
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5263984
LogD (pH = 7.4)
3.450566
Log P
3.5275023
Molar Refractivity
89.2132
Polarizability
31.082897
Polar Surface Area
30.71
Rotatable Bonds
3
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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