Molecule

ID:115624

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₄OS₂
Molecular Mass
322.44892
Exact Mass
322.09220322
Charge
0
InChI
InChI=1S/C14H18N4OS2/c19-13(11-7-4-8-21-11)15-9-12-16-17-14(20)18(12)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,15,19)(H,17,20)
InChIKey
YVOMTFZEJXOQSN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)NCc1nnc(n1C1CCCCC1)S
Isomeric Smiles
n1(c(nnc1CNC(=O)c1sccc1)S)C1CCCCC1
Calculated Properties
JChem
Acid pKa
7.600254
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4762266
LogD (pH = 7.4)
2.2773647
Log P
2.4795651
Molar Refractivity
87.4276
Polarizability
32.55249
Polar Surface Area
59.81
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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