Molecule

ID:37094

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃S
Molecular Mass
267.34882
Exact Mass
267.08301843
Charge
0
InChI
InChI=1S/C15H13N3S/c1-11-7-5-6-10-13(11)14-17-18-15(19-14)16-12-8-3-2-4-9-12/h2-10H,1H3,(H,16,18)
InChIKey
GJCSNPQVTICGOL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1nnc(s1)Nc1ccccc1
Isomeric Smiles
n1c(sc(n1)Nc1ccccc1)c1c(cccc1)C
Calculated Properties
JChem
Acid pKa
10.749067
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.410654
LogD (pH = 7.4)
4.4104695
Log P
4.4106593
Molar Refractivity
89.4915
Polarizability
30.014412
Polar Surface Area
37.81
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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