Molecule

ID:72374

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂OS
Molecular Mass
268.76242
Exact Mass
268.04371173
Charge
0
InChI
InChI=1S/C12H13ClN2OS/c1-7(13)11(16)15-12-9(6-14)8-4-2-3-5-10(8)17-12/h7H,2-5H2,1H3,(H,15,16)
InChIKey
QDNBLWIYQROMJW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)C(Cl)C)sc2c1CCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C#N)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.177944
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7042832
LogD (pH = 7.4)
3.7036045
Log P
3.704292
Molar Refractivity
69.5757
Polarizability
25.919369
Polar Surface Area
52.89
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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