Molecule

ID:75575

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃S
Molecular Mass
229.72968
Exact Mass
229.04404608
Charge
0
InChI
InChI=1S/C9H12ClN3S/c1-14-9-11-7(10)6-8(12-9)13-4-2-3-5-13/h6H,2-5H2,1H3
InChIKey
VVDFPCMQZZEGAD-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(cc(n1)Cl)N1CCCC1
Isomeric Smiles
N1(c2cc(nc(n2)SC)Cl)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2870753
LogD (pH = 7.4)
3.2892318
Log P
3.2892594
Molar Refractivity
63.5764
Polarizability
23.188955
Polar Surface Area
29.02
Rotatable Bonds
2
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
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References
Bioactivity
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