Molecule

ID:64720

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₂S
Molecular Mass
246.71384
Exact Mass
246.02297628
Charge
0
InChI
InChI=1S/C9H10N2O2S.ClH/c1-6-4-11-5-7(2-3-8(12)13)10-9(11)14-6;/h4-5H,2-3H2,1H3,(H,12,13);1H
InChIKey
QKSIMVFVOOKUQC-UHFFFAOYSA-N
Canonic Smiles
Cc1cn2c(s1)nc(c2)CCC(=O)O.Cl
Isomeric Smiles
s1c(cn2c1nc(c2)CCC(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
3.8108406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.24711086
LogD (pH = 7.4)
-1.3959272
Log P
0.48318097
Molar Refractivity
64.0535
Polarizability
19.855173
Polar Surface Area
54.6
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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