Molecule

ID:3760

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₃O₆S
Molecular Mass
419.45154
Exact Mass
419.11510641
Charge
0
InChI
InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
InChIKey
SUSMVCKSLVPRCL-QGZVFWFLSA-N
Canonic Smiles
ONC(=O)[C@H]1CC(=O)N(CN1S(=O)(=O)c1ccc(cc1)OC)Cc1ccccc1
Isomeric Smiles
c1(ccc(cc1)OC)S(=O)(=O)N1[C@H](CC(=O)N(C1)Cc1ccccc1)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.707039
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.76695913
LogD (pH = 7.4)
0.74642414
Log P
0.7672274
Molar Refractivity
103.7419
Polarizability
41.17033
Polar Surface Area
116.25
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.93
LOG S
-3.33
Solubility (Water)
1.95e-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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