Molecule

ID:117079

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃S
Molecular Mass
193.26874
Exact Mass
193.06736837
Charge
0
InChI
InChI=1S/C9H11N3S/c1-6(10)9-11-5-7(12-9)8-3-2-4-13-8/h2-6H,10H2,1H3,(H,11,12)
InChIKey
RFQVVAYHGAEIQM-UHFFFAOYSA-N
Canonic Smiles
CC(c1[nH]cc(n1)c1cccs1)N
Isomeric Smiles
n1c(c2sccc2)c[nH]c1C(N)C
Calculated Properties
JChem
Acid pKa
11.964755
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2061203
LogD (pH = 7.4)
0.43109664
Log P
1.4326986
Molar Refractivity
52.9612
Polarizability
21.97129
Polar Surface Area
54.7
Rotatable Bonds
2
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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