Molecule

ID:31738

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNO₄
Molecular Mass
297.73414
Exact Mass
297.07678568
Charge
0
InChI
InChI=1S/C14H16ClNO4/c1-20-7-6-16-12(17)8-10(14(18)19)13(16)9-4-2-3-5-11(9)15/h2-5,10,13H,6-8H2,1H3,(H,18,19)/t10-,13+/m1/s1
InChIKey
HTGKCKNMULGSBD-MFKMUULPSA-N
Canonic Smiles
COCCN1C(=O)C[C@H]([C@@H]1c1ccccc1Cl)C(=O)O
Isomeric Smiles
[C@@H]1([C@@H](N(C(=O)C1)CCOC)c1c(Cl)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.090242
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.059031222
LogD (pH = 7.4)
-1.7410198
Log P
1.3640281
Molar Refractivity
73.3716
Polarizability
28.705769
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation