Molecule

ID:105489

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₄
Molecular Mass
285.2946
Exact Mass
285.10010797
Charge
0
InChI
InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)
InChIKey
KCDCNGXPPGQERR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
Isomeric Smiles
OC(=O)c1cc2cc3c4N(CCC3)CCCc4c2oc1=O
Calculated Properties
JChem
Acid pKa
3.1689186
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5319155
LogD (pH = 7.4)
-0.9005518
Log P
1.7373981
Molar Refractivity
77.8727
Polarizability
28.666643
Polar Surface Area
66.84
Rotatable Bonds
1
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