Molecule

ID:865

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₃
Molecular Mass
293.3166
Exact Mass
293.10519335
Charge
0
InChI
InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
InChIKey
OFPXSFXSNFPTHF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1
Isomeric Smiles
o1c(c(nc1CCC(=O)O)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.953937
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8090506
LogD (pH = 7.4)
1.0501883
Log P
3.4633667
Molar Refractivity
81.8793
Polarizability
34.290295
Polar Surface Area
63.33
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.33
LOG S
-3.96
Solubility (Water)
3.25e-02 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...