Molecule

ID:17593

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃S
Molecular Mass
253.32224
Exact Mass
253.06736837
Charge
0
InChI
InChI=1S/C14H11N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1-10H,(H,16,18)
InChIKey
QGTQPTZBBLHLBV-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1c1ccccc1)c1ccccc1
Isomeric Smiles
n1(c(nnc1S)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.136679
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.13189
LogD (pH = 7.4)
3.06201
Log P
3.1329
Molar Refractivity
96.8073
Polarizability
29.928623
Polar Surface Area
30.71
Rotatable Bonds
2
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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