Molecule

ID:129797

General Information
Structure
Molecular Formula
C₁₉H₁₈N₂O₄
Molecular Mass
338.35722
Exact Mass
338.12665707
Charge
0
InChI
InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1
InChIKey
HDIPTJUHEOGXQC-SNVBAGLBSA-N
Canonic Smiles
COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cncc1[C@H](O)C
Isomeric Smiles
COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)c2cc1O
Calculated Properties
JChem
Acid pKa
9.673304
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8512632
LogD (pH = 7.4)
0.8535544
Log P
0.8560151
Molar Refractivity
94.8471
Polarizability
35.09907
Polar Surface Area
82.89
Rotatable Bonds
2
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