Molecule

ID:6103

General Information
Structure
Molecular Formula
C₁₉H₂₁NO₆S
Molecular Mass
391.43814
Exact Mass
391.1089584
Charge
0
InChI
InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)
InChIKey
ARIRIZBKMKMEBD-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)C1(CC(=O)NO)CCOCC1
Calculated Properties
JChem
Acid pKa
8.888123
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5600588
LogD (pH = 7.4)
1.546412
Log P
1.5602357
Molar Refractivity
98.7893
Polarizability
39.5274
Polar Surface Area
101.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.72
LOG S
-3.98
Solubility (Water)
4.10e-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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