Molecule

ID:114350

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃S
Molecular Mass
241.31154
Exact Mass
241.06736837
Charge
0
InChI
InChI=1S/C13H11N3S/c1-8-7-9(4-5-10(8)14)12-16-11-3-2-6-15-13(11)17-12/h2-7H,14H2,1H3
InChIKey
VILNJLKDAUTDIG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C)c1nc2c(s1)nccc2
Isomeric Smiles
c1(sc2c(n1)cccn2)c1cc(c(cc1)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9713004
LogD (pH = 7.4)
2.9725115
Log P
2.972527
Molar Refractivity
79.7676
Polarizability
27.24836
Polar Surface Area
51.8
Rotatable Bonds
1
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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