Molecule

ID:116103

General Information
Structure
Molecular Formula
C₁₁H₁₁ClN₂O₂S
Molecular Mass
270.73524
Exact Mass
270.02297628
Charge
0
InChI
InChI=1S/C11H11ClN2O2S/c1-6-3-7(12)4-8-10(6)13-11(17-8)14(2)5-9(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChIKey
BHJAPMCDFZOMPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1sc2c(n1)c(C)cc(c2)Cl)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2C)Cl)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.403977
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3448522
LogD (pH = 7.4)
0.5943772
Log P
3.3141975
Molar Refractivity
66.9612
Polarizability
26.463133
Polar Surface Area
53.43
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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