Molecule

ID:5620

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₆N₂O₂
Molecular Mass
398.49684
Exact Mass
398.19942808
Charge
0
InChI
InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1
InChIKey
APLJSSOXDWUNGV-GOSISDBHSA-N
Canonic Smiles
C[C@@H](NC(=O)Cc1c([nH]c2c1cccc2)c1ccccc1)CCc1ccc(cc1)O
Isomeric Smiles
c1(ccc(O)cc1)CC[C@@H](C)NC(=O)Cc1c([nH]c2ccccc12)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.5056
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
5.264386
LogD (pH = 7.4)
5.2610564
Log P
5.2644286
Molar Refractivity
120.553
Polarizability
49.06432
Polar Surface Area
65.12
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.09
LOG S
-6.09
Solubility (Water)
3.22e-04 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