Molecule

ID:135566

General Information
Structure
MolImage
Molecular Formula
C₃₉H₃₄N₂O₅
Molecular Mass
617.64775199
Exact Mass
617.25761617
Charge
0
InChI
InChI=1S/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)25-24-35(37(43)44)40-38(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t35-/m0/s1/i24+1,25+1,35+1,36+1,37+1,40+1,41+1
InChIKey
WDGICUODAOGOMO-NRDFGKSTSA-N
Canonic Smiles
O=C([15NH][13C@H]([13C](=O)O)[13CH2][13CH2][13C](=O)[15NH]C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(cc1)C(c1ccccc1)(c1ccccc1)[15NH][13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.672639
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
5.4406104
LogD (pH = 7.4)
3.949557
Log P
7.265855
Molar Refractivity
177.1366
Polarizability
69.5311
Polar Surface Area
104.73
Rotatable Bonds
12
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