Molecule

ID:5705

General Information
Structure
Molecular Formula
C₁₇H₁₆Cl₂N₂O₄
Molecular Mass
383.22594
Exact Mass
382.04871236
Charge
0
InChI
InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
InChIKey
OYJPTSMWFKGZJM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)cc(c1)Cl)Nc1ccc(cc1)OC(C(=O)O)(C)C
Isomeric Smiles
c1(cc(cc(c1)Cl)Cl)NC(=O)Nc1ccc(cc1)OC(C)(C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3841183
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.545833
LogD (pH = 7.4)
1.2416664
Log P
4.6485868
Molar Refractivity
97.4174
Polarizability
36.491764
Polar Surface Area
87.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.9
LOG S
-5.08
Solubility (Water)
3.21e-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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