Molecule

ID:63029

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O₂S
Molecular Mass
261.72848
Exact Mass
261.03387532
Charge
0
InChI
InChI=1S/C9H12ClN3O2S/c1-16(14,15)13-6-2-3-7(13)8-9(10)12-5-4-11-8/h4-5,7H,2-3,6H2,1H3
InChIKey
WFOLYMUSEIQIOE-UHFFFAOYSA-N
Canonic Smiles
Clc1nccnc1C1CCCN1S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1C(c2c(nccn2)Cl)CCC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.2753217
LogD (pH = 7.4)
-0.27532163
Log P
-0.27532163
Molar Refractivity
60.7893
Polarizability
24.398344
Polar Surface Area
63.16
Rotatable Bonds
1
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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