Molecule

ID:5413

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈N₂O₄
Molecular Mass
374.38932
Exact Mass
374.12665707
Charge
0
InChI
InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1
InChIKey
PCCSBWNGDMYFCW-QFIPXVFZSA-N
Canonic Smiles
O=C1O[C@@](C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
O=C1N(Nc2ccccc2)C(=O)O[C@@]1(C)c1ccc(cc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
14.257104
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.2506256
LogD (pH = 7.4)
5.2506256
Log P
5.2506256
Molar Refractivity
104.0889
Polarizability
39.988922
Polar Surface Area
67.87
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.81
LOG S
-5.24
Solubility (Water)
2.15e-03 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