Molecule

ID:5989

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₃
Molecular Mass
269.2952
Exact Mass
269.10519335
Charge
0
InChI
InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1
InChIKey
TVIDEEHSOPHZBR-AWEZNQCLSA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1
Isomeric Smiles
N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
1.5924172
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.27443883
LogD (pH = 7.4)
0.26818284
Log P
0.27439776
Molar Refractivity
75.6918
Polarizability
29.533663
Polar Surface Area
80.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.05
LOG S
-3.79
Solubility (Water)
4.40e-02 g/l
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