Molecule

ID:1463

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₂O₅S
Molecular Mass
390.45338
Exact Mass
390.12494281
Charge
0
InChI
InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKey
CJKKMQCZOLCXAM-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1ccccc1C)Nc1cc(C)c(c(c1)C)S(=O)(=O)NCC(=O)O
Isomeric Smiles
c1c(c(ccc1)CC(=O)Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.1245265
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.5453918
LogD (pH = 7.4)
-0.5647745
Log P
2.8932502
Molar Refractivity
103.9057
Polarizability
39.612286
Polar Surface Area
112.57
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.04
LOG S
-4.46
Solubility (Water)
1.34e-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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