Molecule

ID:53613

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₃
Molecular Mass
310.34712
Exact Mass
310.13174245
Charge
0
InChI
InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
InChIKey
DFGNDJBYANKHIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1cc(OCc1ccccc1)cc2)N
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OCc1ccccc1)CC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.0971665
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.48075753
LogD (pH = 7.4)
0.47701982
Log P
0.4807476
Molar Refractivity
87.2786
Polarizability
35.205364
Polar Surface Area
88.34
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