Molecule

ID:42512

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇ClN₂S
Molecular Mass
244.78408
Exact Mass
244.08009723
Charge
0
InChI
InChI=1S/C11H17ClN2S/c1-2-5-14(7-9-3-4-9)8-10-6-13-11(12)15-10/h6,9H,2-5,7-8H2,1H3
InChIKey
ZXEIJEITQMYTKG-UHFFFAOYSA-N
Canonic Smiles
CCCN(Cc1cnc(s1)Cl)CC1CC1
Isomeric Smiles
c1(ncc(s1)CN(CC1CC1)CCC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.31811428
LogD (pH = 7.4)
2.0468774
Log P
3.2797968
Molar Refractivity
65.8337
Polarizability
25.628042
Polar Surface Area
16.13
Rotatable Bonds
6
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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