Molecule

ID:116123

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃OS₂
Molecular Mass
309.45016
Exact Mass
309.09695424
Charge
0
InChI
InChI=1S/C14H19N3OS2/c1-19-11-3-2-4-12-13(11)16-14(20-12)15-5-6-17-7-9-18-10-8-17/h2-4H,5-10H2,1H3,(H,15,16)
InChIKey
DJYHCFPQLRQLBR-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc2c1nc(s2)NCCN1CCOCC1
Isomeric Smiles
n1c(sc2c1c(SC)ccc2)NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.227697
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7890955
LogD (pH = 7.4)
2.6615024
Log P
2.6988611
Molar Refractivity
86.6483
Polarizability
34.178
Polar Surface Area
37.39
Rotatable Bonds
5
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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