Molecule

ID:4837

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClNO₄
Molecular Mass
305.71308
Exact Mass
305.04548555
Charge
0
InChI
InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKey
LXSDGQYDSDIUPN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C(=O)O)COc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(O)c1c(cccc1)NC(=O)COc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.555254
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.700992
LogD (pH = 7.4)
0.28134832
Log P
3.6394873
Molar Refractivity
78.9441
Polarizability
29.725607
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.5
LOG S
-4.35
Solubility (Water)
1.37e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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