Molecule

ID:5749

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₃S
Molecular Mass
329.3736
Exact Mass
329.08341236
Charge
0
InChI
InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-
InChIKey
IKASAFLVQIJQOK-UVTDQMKNSA-N
Canonic Smiles
CNS(=O)(=O)c1ccc(cc1)N/C=C/1\C(=O)Nc2c1cccc2
Isomeric Smiles
N1C(=O)/C(=C\Nc2ccc(cc2)S(=O)(=O)NC)/c2ccccc12
Calculated Properties
JChem
Acid pKa
10.637908
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.3356845
LogD (pH = 7.4)
1.3354604
Log P
1.3356874
Molar Refractivity
90.9856
Polarizability
34.001675
Polar Surface Area
87.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.03
LOG S
-3.45
Solubility (Water)
1.18e-01 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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