Molecule

ID:135751

General Information
Structure
Molecular Formula
C₄₀H₃₃N₃O₄
Molecular Mass
628.64387572
Exact Mass
628.25834026
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/i24+1,25+1,27+1,31+1,37+1,38+1,41+1,42+1,43+1
InChIKey
XXMYDXUIZKNHDT-SMJKUICASA-N
Canonic Smiles
O=C([15NH][13C@H]([13C](=O)O)[13CH2][13c]1[15n][13cH][15n]([13cH]1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(cc1)C(c1ccccc1)(c1ccccc1)[15n]1[13cH][13c]([15n][13cH]1)[13CH2][13C@@H]([13C](=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