Molecule

ID:6108

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₄N₂O₆
Molecular Mass
366.32426
Exact Mass
366.08518618
Charge
0
InChI
InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1
InChIKey
NKBDSMREMMRFSI-INIZCTEOSA-N
Canonic Smiles
CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
Isomeric Smiles
O=C1NC(=O)C(=O)c2c1cccc2NC(=O)[C@@H](OC(=O)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.5137386
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7100985
LogD (pH = 7.4)
0.38198608
Log P
2.0010989
Molar Refractivity
94.3309
Polarizability
35.257195
Polar Surface Area
118.64
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.91
LOG S
-4.46
Solubility (Water)
1.26e-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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