Molecule

ID:6017

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₉
Molecular Mass
382.32212
Exact Mass
382.10123017
Charge
0
InChI
InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1
InChIKey
LDNKNKRRFZRLIG-HWQJWEFDSA-N
Canonic Smiles
OC(=O)[C@@H](NC(=O)COc1ccccc1)CO/N=C(/C(=O)O)\CCC(=O)O
Isomeric Smiles
OC(=O)CC/C(=N\OC[C@@H](C(=O)O)NC(=O)COc1ccccc1)/C(=O)O
Calculated Properties
JChem
Acid pKa
2.8308423
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-5.5804353
LogD (pH = 7.4)
-9.544656
Log P
0.50688314
Molar Refractivity
86.3726
Polarizability
33.94268
Polar Surface Area
171.82
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.1
LOG S
-3.59
Solubility (Water)
9.79e-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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