Molecule

ID:39451

General Information
Structure
Molecular Formula
C₁₉H₁₉NO₄
Molecular Mass
325.35846
Exact Mass
325.13140809
Charge
0
InChI
InChI=1S/C19H19NO4/c1-12(10-18(21)22)20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKey
LYMLSPRRJWJJQD-LBPRGKRZSA-N
Canonic Smiles
C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
Isomeric Smiles
C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.23513
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8446443
LogD (pH = 7.4)
0.120891914
Log P
3.1301405
Molar Refractivity
89.2014
Polarizability
35.835766
Polar Surface Area
75.63
Rotatable Bonds
6
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