Molecule

ID:4639

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂O₂S
Molecular Mass
332.80462
Exact Mass
332.03862635
Charge
0
InChI
InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
InChIKey
LRHOLHTVXXSIMG-BXUZGUMPSA-N
Canonic Smiles
Clc1cc2c(s1)[nH]c(c2)C(=O)N[C@@H]1Cc2c([C@H]1O)cccc2
Isomeric Smiles
O[C@@H]1c2c(cccc2)C[C@H]1NC(=O)c1cc2c(sc(c2)Cl)[nH]1
Calculated Properties
JChem
Acid pKa
11.021412
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
3.1659038
LogD (pH = 7.4)
3.165814
Log P
3.1659052
Molar Refractivity
84.547
Polarizability
33.33335
Polar Surface Area
65.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.95
LOG S
-4.71
Solubility (Water)
6.46e-03 g/l
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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