Molecule

ID:82397

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₃S
Molecular Mass
288.75052
Exact Mass
288.03354097
Charge
0
InChI
InChI=1S/C11H13ClN2O3S/c1-18-6-4-8(11(16)17)14-10(15)7-3-2-5-13-9(7)12/h2-3,5,8H,4,6H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKey
YOZGTOQDRFSYNH-MRVPVSSYSA-N
Canonic Smiles
CSCC[C@H](C(=O)O)NC(=O)c1cccnc1Cl
Isomeric Smiles
N(C(=O)c1cccnc1Cl)[C@@H](C(=O)O)CCSC
Calculated Properties
JChem
Acid pKa
3.2299767
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.89743143
LogD (pH = 7.4)
-2.087856
Log P
1.3522875
Molar Refractivity
71.4095
Polarizability
27.11451
Polar Surface Area
79.29
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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