Molecule

ID:82275

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₃O₃S
Molecular Mass
339.79726
Exact Mass
339.04444
Charge
0
InChI
InChI=1S/C14H14ClN3O3S/c1-9-17-11(8-22-9)7-20-12-4-2-10(3-5-12)14(16)18-21-13(19)6-15/h2-5,8H,6-7H2,1H3,(H2,16,18)
InChIKey
PEEAHFUQQBULHJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)O/N=C(/c1ccc(cc1)OCc1csc(n1)C)\N
Isomeric Smiles
n1c(scc1COc1ccc(cc1)/C(=N/OC(=O)CCl)/N)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9786465
LogD (pH = 7.4)
2.0006135
Log P
2.0009005
Molar Refractivity
83.1876
Polarizability
32.058456
Polar Surface Area
86.8
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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