Molecule

ID:489

General Information
Structure
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Molecular Formula
C₂₁H₂₂N₂O₅S
Molecular Mass
414.47478
Exact Mass
414.12494281
Charge
0
InChI
InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1
InChIKey
GPXLMGHLHQJAGZ-JTDSTZFVSA-N
Canonic Smiles
CCOc1ccc2c(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)O)(C)C)cccc2
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2NC(=O)c1c2c(ccc1OCC)cccc2
Calculated Properties
JChem
Acid pKa
3.3094113
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.11520102
LogD (pH = 7.4)
-1.1349657
Log P
2.289126
Molar Refractivity
108.1384
Polarizability
43.10996
Polar Surface Area
95.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-4.38
Solubility (Water)
1.72e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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