Molecule

ID:132112

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₀N₂O₆
Molecular Mass
502.5583
Exact Mass
502.21038669
Charge
0
InChI
InChI=1S/C29H30N2O6/c32-27(33)26(16-8-9-17-30-28(34)36-18-20-10-2-1-3-11-20)31-29(35)37-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19H2,(H,30,34)(H,31,35)(H,32,33)/t26-/m0/s1
InChIKey
KRULQRVJXQQPQH-SANMLTNESA-N
Canonic Smiles
O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(cc1)COC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.64854
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.227517
LogD (pH = 7.4)
1.7505487
Log P
5.0760274
Molar Refractivity
137.5693
Polarizability
54.69445
Polar Surface Area
113.96
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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