Molecule

ID:14941

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅ClN₂O₂S
Molecular Mass
250.7456
Exact Mass
250.05427641
Charge
0
InChI
InChI=1S/C9H14N2O2S.ClH/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9;/h6-7H,1-5H2,(H,10,11)(H,12,13);1H
InChIKey
QRWWNGKAEAPMKY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSC1=NC2C(N1)CCCC2.Cl
Isomeric Smiles
C12C(N=C(N1)SCC(=O)O)CCCC2.Cl
Calculated Properties
JChem
Acid pKa
3.7856097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.32720727
LogD (pH = 7.4)
-0.44355917
Log P
-0.32643655
Molar Refractivity
54.5823
Polarizability
21.36365
Polar Surface Area
61.69
Rotatable Bonds
3
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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