Molecule

ID:116019

General Information
Structure
Molecular Formula
C₁₂H₁₁ClN₂O₃S
Molecular Mass
298.74534
Exact Mass
298.0178909
Charge
0
InChI
InChI=1S/C12H11ClN2O3S/c1-18-8-3-2-7(13)10-9(8)14-12(19-10)15-4-6(5-15)11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKey
DVXMEIXIYRJPGB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)N1CC(C1)C(=O)O)Cl
Isomeric Smiles
c1(nc2c(s1)c(ccc2OC)Cl)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.147725
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4759672
LogD (pH = 7.4)
-0.22282898
Log P
2.8479273
Molar Refractivity
71.1705
Polarizability
28.396343
Polar Surface Area
62.66
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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