Molecule

ID:4076

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₉S
Molecular Mass
428.4137
Exact Mass
428.08895123
Charge
0
InChI
InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1
InChIKey
NDDOUBGQRWFVQM-QWHCGFSZSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)O
Isomeric Smiles
C1CN([C@H](C1)C(=O)O)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.400867
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-7.4008975
LogD (pH = 7.4)
-10.449505
Log P
-0.10972101
Molar Refractivity
96.7242
Polarizability
38.050514
Polar Surface Area
178.38
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.47
LOG S
-2.85
Solubility (Water)
6.11e-01 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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