Molecule

ID:6109

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃ClN₂O₆
Molecular Mass
400.76932
Exact Mass
400.04621383
Charge
0
InChI
InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
InChIKey
OVSAMUIBGQSLDC-INIZCTEOSA-N
Canonic Smiles
CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(c1)Cl
Isomeric Smiles
O=C1NC(=O)C(=O)c2c1cccc2NC(=O)[C@@H](OC(=O)C)c1cccc(Cl)c1
Calculated Properties
JChem
Acid pKa
5.5137386
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.3141432
LogD (pH = 7.4)
0.98603076
Log P
2.6051435
Molar Refractivity
99.1357
Polarizability
37.19241
Polar Surface Area
118.64
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.5
LOG S
-5.08
Solubility (Water)
3.30e-03 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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