Molecule

ID:12521

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃S
Molecular Mass
183.27392
Exact Mass
183.08301843
Charge
0
InChI
InChI=1S/C8H13N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,11)
InChIKey
BLBDGPFJLDEFFL-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C1CCCCC1
Isomeric Smiles
n1nc(sc1C1CCCCC1)N
Calculated Properties
JChem
Acid pKa
14.979205
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8401641
LogD (pH = 7.4)
1.8401827
Log P
1.8401829
Molar Refractivity
51.2058
Polarizability
18.640745
Polar Surface Area
51.8
Rotatable Bonds
1
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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