Molecule

ID:17588

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃S
Molecular Mass
267.34882
Exact Mass
267.08301843
Charge
0
InChI
InChI=1S/C15H13N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,19)
InChIKey
NORNNMHDCZHPNP-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1c1ccccc1)Cc1ccccc1
Isomeric Smiles
n1(c(nnc1S)Cc1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.026426
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0640254
LogD (pH = 7.4)
2.9761264
Log P
3.0654
Molar Refractivity
90.8683
Polarizability
30.98914
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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