Molecule

ID:61129

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃S₂
Molecular Mass
227.34962
Exact Mass
227.05508943
Charge
0
InChI
InChI=1S/C9H13N3S2/c13-9-10-6-12(7-11-9)4-3-8-2-1-5-14-8/h1-2,5H,3-4,6-7H2,(H2,10,11,13)
InChIKey
AUBJVLSMLFXPDL-UHFFFAOYSA-N
Canonic Smiles
SC1=NCN(CN1)CCc1cccs1
Isomeric Smiles
N1=C(NCN(C1)CCc1sccc1)S
Calculated Properties
JChem
Acid pKa
7.2963104
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9798055
LogD (pH = 7.4)
2.4333918
Log P
2.5653408
Molar Refractivity
61.6217
Polarizability
23.855947
Polar Surface Area
27.63
Rotatable Bonds
3
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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