Molecule

ID:5143

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₆OS₂
Molecular Mass
324.42504
Exact Mass
324.08270116
Charge
0
InChI
InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)
InChIKey
VSIFMASDYAMOAN-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCCCNC(=O)c1csc(n1)c1cscn1
Isomeric Smiles
c1scnc1c1scc(C(=O)NCCCCNC(=N)N)n1
Calculated Properties
JChem
Acid pKa
14.620258
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.8072451
LogD (pH = 7.4)
-1.8042743
Log P
0.6081865
Molar Refractivity
102.9819
Polarizability
31.339237
Polar Surface Area
116.78
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.43
LOG S
-3.29
Solubility (Water)
1.65e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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