Molecule

ID:35403

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃S
Molecular Mass
217.71898
Exact Mass
217.04404608
Charge
0
InChI
InChI=1S/C8H12ClN3S/c9-7-8(11-13-10-7)12-5-3-1-2-4-6-12/h1-6H2
InChIKey
NCWGMSUYBQOJMV-UHFFFAOYSA-N
Canonic Smiles
Clc1nsnc1N1CCCCCC1
Isomeric Smiles
c1(c(nsn1)Cl)N1CCCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.177354
LogD (pH = 7.4)
3.1773555
Log P
3.1773555
Molar Refractivity
58.1854
Polarizability
20.754698
Polar Surface Area
29.02
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
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Molecule Details
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References
Bioactivity
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