Molecule

ID:51079

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃S
Molecular Mass
193.26874
Exact Mass
193.06736837
Charge
0
InChI
InChI=1S/C9H11N3S/c1-10-6-7-5-8(12-11-7)9-3-2-4-13-9/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
MPFYRESLIJSFPG-UHFFFAOYSA-N
Canonic Smiles
CNCc1n[nH]c(c1)c1cccs1
Isomeric Smiles
c1([nH]nc(c1)CNC)c1sccc1
Calculated Properties
JChem
Acid pKa
12.763174
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4112304
LogD (pH = 7.4)
0.13882619
Log P
1.5660034
Molar Refractivity
54.525
Polarizability
21.964285
Polar Surface Area
40.71
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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