Molecule

ID:122931

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/b10-8+;;
InChIKey
IYXXQOGEFHAQGU-PIHABLKOSA-N
Canonic Smiles
N/N=c\1/sc2c(n1C)cccc2.O.Cl
Isomeric Smiles
c\1(=N/N)/n(c2c(s1)cccc2)C.Cl.O
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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