Molecule

ID:42373

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂S
Molecular Mass
216.73092
Exact Mass
216.04879711
Charge
0
InChI
InChI=1S/C9H13ClN2S/c10-9-11-6-8(13-9)7-12-4-2-1-3-5-12/h6H,1-5,7H2
InChIKey
QDFNRYQWJPYGOX-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(s1)CN1CCCCC1
Isomeric Smiles
c1(ncc(s1)CN1CCCCC1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8680972
LogD (pH = 7.4)
2.294995
Log P
2.4702551
Molar Refractivity
56.7611
Polarizability
21.958263
Polar Surface Area
16.13
Rotatable Bonds
2
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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