Molecule

ID:6159

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₃O₆S
Molecular Mass
419.45154
Exact Mass
419.11510641
Charge
0
InChI
InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
InChIKey
MFDBNNQUDZFSES-KRWDZBQOSA-N
Canonic Smiles
CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc1ccccc1)NS(=O)(=O)O
Isomeric Smiles
OS(=O)(=O)Nc1ccc2c(c1)CN([C@H](C(=O)NC)C2)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
-1.3696325
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.2525615
LogD (pH = 7.4)
-1.2525752
Log P
1.1238234
Molar Refractivity
104.889
Polarizability
41.20686
Polar Surface Area
125.04
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.06
LOG S
-3.77
Solubility (Water)
7.08e-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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