Molecule

ID:4768

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₂O₄S₂
Molecular Mass
374.8629
Exact Mass
374.01617665
Charge
0
InChI
InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
InChIKey
IPPUTOHDQOYDIL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)N)C
Isomeric Smiles
c1cc(Cl)ccc1CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.695365
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9611528
LogD (pH = 7.4)
1.9592336
Log P
1.9611772
Molar Refractivity
89.5846
Polarizability
36.106655
Polar Surface Area
97.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.15
LOG S
-3.93
Solubility (Water)
4.37e-02 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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