Molecule

ID:2181

General Information
Structure
Molecular Formula
C₂₀H₂₇N₃O₉S
Molecular Mass
485.50808
Exact Mass
485.14680046
Charge
0
InChI
InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/t9-,13-,14-,16-/m1/s1
InChIKey
GFYFFUGNPVBDAK-APGPQJPKSA-N
Canonic Smiles
COc1cccc(c1C(=O)N[C@H]([C@@H]1N[C@@H](C(S1)(C)C)C(=O)O)C(=O)OC[C@H](C(=O)O)N)OC
Isomeric Smiles
COc1cccc(OC)c1C(=O)N[C@H]([C@@H]1N[C@H](C(=O)O)C(C)(C)S1)C(=O)OC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.0204146
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-4.6624365
LogD (pH = 7.4)
-5.5942407
Log P
-4.5751634
Molar Refractivity
115.0294
Polarizability
45.887478
Polar Surface Area
186.51
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.85
LOG S
-2.74
Solubility (Water)
9.49e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation