Molecule

ID:5735

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅NO₇S
Molecular Mass
423.48
Exact Mass
423.13517315
Charge
0
InChI
InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKey
LIGACKDHLKEZFH-GOSISDBHSA-N
Canonic Smiles
CCCCCOc1ccc2c(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)OCCCCC
Calculated Properties
JChem
Acid pKa
2.9695413
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.1468018
LogD (pH = 7.4)
-3.694074
Log P
3.0968227
Molar Refractivity
105.8695
Polarizability
43.264317
Polar Surface Area
130.0
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.52
LOG S
-4.7
Solubility (Water)
8.47e-03 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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