Molecule

ID:30690

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₄S
Molecular Mass
274.38452
Exact Mass
274.1252176
Charge
0
InChI
InChI=1S/C14H18N4S/c1-18-13(12-8-5-9-15-12)16-17-14(18)19-10-11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10H2,1H3
InChIKey
WRGOUPZDDOHXIW-UHFFFAOYSA-N
Canonic Smiles
Cn1c(SCc2ccccc2)nnc1C1CCCN1
Isomeric Smiles
n1(c(nnc1SCc1ccccc1)C1NCCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.56180966
LogD (pH = 7.4)
1.0814788
Log P
2.3004315
Molar Refractivity
80.881
Polarizability
30.692976
Polar Surface Area
42.74
Rotatable Bonds
4
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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