Molecule

ID:4731

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆N₂O₃
Molecular Mass
332.35264
Exact Mass
332.11609238
Charge
0
InChI
InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
InChIKey
AYSXURJZVXBSRV-WJDWOHSUSA-N
Canonic Smiles
COc1cc(ccc1O)c1ccc2c(c1)NC(=O)/C/2=C\c1[nH]ccc1
Isomeric Smiles
c1(c(cc(cc1)c1cc2c(cc1)/C(=C/c1[nH]ccc1)/C(=O)N2)OC)O
Calculated Properties
JChem
Acid pKa
9.823449
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.4510837
LogD (pH = 7.4)
3.449483
Log P
3.4511042
Molar Refractivity
97.9479
Polarizability
37.59877
Polar Surface Area
74.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.49
LOG S
-3.86
Solubility (Water)
4.58e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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