Molecule

ID:4683

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂O₆
Molecular Mass
364.73722
Exact Mass
364.04621383
Charge
0
InChI
InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
InChIKey
VABIMMIJVWNHFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])cc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
2.9973822
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.1713947
LogD (pH = 7.4)
-0.8385285
Log P
2.6363761
Molar Refractivity
89.323
Polarizability
33.393005
Polar Surface Area
121.45
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.88
LOG S
-4.68
Solubility (Water)
7.55e-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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