Molecule

ID:135614

General Information
Structure
MolImage
Molecular Formula
C₄₀H₃₃N₃O₄
Molecular Mass
622.68794669
Exact Mass
622.23821123
Charge
0
InChI
InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1/i41+1,42+1,43+1
InChIKey
XXMYDXUIZKNHDT-SQMNLGFBSA-N
Canonic Smiles
O=C([15NH][C@H](C(=O)O)Cc1[15n]c[15n](c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(cc1)C(c1ccccc1)(c1ccccc1)[15n]1cc([15n]c1)C[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.5646756
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
6.6533704
LogD (pH = 7.4)
5.544033
Log P
6.711
Molar Refractivity
181.52
Polarizability
70.97769
Polar Surface Area
93.45
Rotatable Bonds
11
Lipinski's Rule of Five
false
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