Molecule

ID:31039

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃S
Molecular Mass
183.27392
Exact Mass
183.08301843
Charge
0
InChI
InChI=1S/C8H13N3S/c1-2-11-4-3-6-7(5-11)12-8(9)10-6/h2-5H2,1H3,(H2,9,10)
InChIKey
MSKNCRMLUUGTDB-UHFFFAOYSA-N
Canonic Smiles
CCN1CCc2c(C1)sc(n2)N
Isomeric Smiles
c12c(nc(s1)N)CCN(C2)CC
Calculated Properties
JChem
Acid pKa
16.752977
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6388608
LogD (pH = 7.4)
0.13520843
Log P
0.9877187
Molar Refractivity
51.2473
Polarizability
19.165892
Polar Surface Area
42.15
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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