Molecule

ID:103396

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃OS
Molecular Mass
233.71838
Exact Mass
233.0389607
Charge
0
InChI
InChI=1S/C8H9N3S.ClH.H2O/c1-11-6-4-2-3-5-7(6)12-8(11)10-9;;/h2-5H,9H2,1H3;1H;1H2
InChIKey
IYXXQOGEFHAQGU-UHFFFAOYSA-N
Canonic Smiles
N/N=c/1\sc2c(n1C)cccc2.O.Cl
Isomeric Smiles
O.Cl.Cn1/c(=N/N)/sc2c1cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7250451
LogD (pH = 7.4)
1.7272712
Log P
1.7272997
Molar Refractivity
53.4835
Polarizability
19.623844
Polar Surface Area
41.62
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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