Molecule

ID:58549

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄OS
Molecular Mass
274.34146
Exact Mass
274.08883209
Charge
0
InChI
InChI=1S/C13H14N4OS/c18-11(15-9-5-2-1-3-6-9)13-17-16-12(19-13)10-7-4-8-14-10/h1-3,5-6,10,14H,4,7-8H2,(H,15,18)
InChIKey
MTSNFCKQOFYLMY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnc(s1)C1CCCN1)Nc1ccccc1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1)C1CCCN1
Calculated Properties
JChem
Acid pKa
9.435258
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6988595
LogD (pH = 7.4)
0.98635876
Log P
1.3150682
Molar Refractivity
76.2612
Polarizability
28.063951
Polar Surface Area
66.91
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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