Molecule

ID:27904

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃S
Molecular Mass
183.27392
Exact Mass
183.08301843
Charge
0
InChI
InChI=1S/C8H13N3S/c1-11-7(9-10-8(11)12)6-4-2-3-5-6/h6H,2-5H2,1H3,(H,10,12)
InChIKey
MTAWHTRRTBSUJD-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1C)C1CCCC1
Isomeric Smiles
n1(c(nnc1S)C1CCCC1)C
Calculated Properties
JChem
Acid pKa
7.945568
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6856437
LogD (pH = 7.4)
1.583251
Log P
1.6874557
Molar Refractivity
52.6507
Polarizability
19.496061
Polar Surface Area
30.71
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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