Molecule

ID:6405

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄S₂
Molecular Mass
244.38014
Exact Mass
244.08163853
Charge
0
InChI
InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)
InChIKey
FPBPLBWLMYGIQR-UHFFFAOYSA-N
Canonic Smiles
CNC(=S)NCCSCc1nc[nH]c1C
Isomeric Smiles
S(Cc1nc[nH]c1C)CCNC(=S)NC
Calculated Properties
JChem
Acid pKa
12.478477
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
-0.5725445
LogD (pH = 7.4)
0.23148139
Log P
0.3414594
Molar Refractivity
70.3953
Polarizability
26.881952
Polar Surface Area
52.74
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.5
LOG S
-3.93
Solubility (Water)
2.87e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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