Molecule

ID:115554

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₅OS₂
Molecular Mass
335.44768
Exact Mass
335.08745219
Charge
0
InChI
InChI=1S/C14H17N5OS2/c20-12(16-11-4-2-1-3-5-11)10-21-14-18-17-13(22-14)19-8-6-15-7-9-19/h1-5,15H,6-10H2,(H,16,20)
InChIKey
FTZGKXRDBSABSV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)CSc1nnc(s1)N1CCNCC1
Isomeric Smiles
c1(sc(nn1)SCC(=O)Nc1ccccc1)N1CCNCC1
Calculated Properties
JChem
Acid pKa
13.645397
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.95812577
LogD (pH = 7.4)
0.67650723
Log P
1.9180759
Molar Refractivity
92.7882
Polarizability
34.126465
Polar Surface Area
70.15
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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