Molecule

ID:5733

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃NO₇S
Molecular Mass
409.45342
Exact Mass
409.11952308
Charge
0
InChI
InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKey
UAGYXJBYAFGRFR-KRWDZBQOSA-N
Canonic Smiles
CCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H](C(=O)O)CCC(=O)O
Isomeric Smiles
O=S(=O)(N[C@H](C(=O)O)CCC(=O)O)c1ccc2cc(ccc2c1)OCCCC
Calculated Properties
JChem
Acid pKa
2.9695415
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.5913705
LogD (pH = 7.4)
-4.1386423
Log P
2.652254
Molar Refractivity
101.2685
Polarizability
41.431232
Polar Surface Area
130.0
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.19
LOG S
-4.42
Solubility (Water)
1.57e-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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