Molecule

ID:14018

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃S
Molecular Mass
267.34882
Exact Mass
267.08301843
Charge
0
InChI
InChI=1S/C15H13N3S/c16-15-18-17-14(19-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,16,18)
InChIKey
RMBPSQWMIZENQJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C(c1ccccc1)c1ccccc1
Isomeric Smiles
C(c1sc(nn1)N)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.714247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.237802
LogD (pH = 7.4)
3.2378106
Log P
3.2378109
Molar Refractivity
79.395
Polarizability
29.311214
Polar Surface Area
51.8
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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