Molecule

ID:5114

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClN₃O₃S
Molecular Mass
365.83454
Exact Mass
365.06009007
Charge
0
InChI
InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1
InChIKey
NDDAHWYSQHTHNT-JTQLQIEISA-N
Canonic Smiles
C[C@H]1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)cccc2
Isomeric Smiles
O=S(=O)(N)c1cc(ccc1Cl)C(=O)NN1[C@@H](C)Cc2c1cccc2
Calculated Properties
JChem
Acid pKa
8.852897
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6393719
LogD (pH = 7.4)
2.626243
Log P
2.6395442
Molar Refractivity
103.3134
Polarizability
35.84909
Polar Surface Area
92.5
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.52
LOG S
-4.03
Solubility (Water)
3.42e-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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