Molecule

ID:3585

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₃O₃S
Molecular Mass
371.45334
Exact Mass
371.13036255
Charge
0
InChI
InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1
InChIKey
ZFWHOUCRVSOZJE-AWEZNQCLSA-N
Canonic Smiles
C[C@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
C([C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)C)n1ccc2c1cccc2
Calculated Properties
JChem
Acid pKa
9.950986
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3170211
LogD (pH = 7.4)
2.315955
Log P
2.3170352
Molar Refractivity
101.545
Polarizability
40.588696
Polar Surface Area
94.19
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.71
LOG S
-3.96
Solubility (Water)
4.11e-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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