Molecule

ID:38596

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₀N₂O₆
Molecular Mass
562.6118
Exact Mass
562.21038669
Charge
0
InChI
InChI=1S/C34H30N2O6/c37-32(38)31(36-34(40)42-20-30-27-15-7-3-11-23(27)24-12-4-8-16-28(24)30)17-18-35-33(39)41-19-29-25-13-5-1-9-21(25)22-10-2-6-14-26(22)29/h1-16,29-31H,17-20H2,(H,35,39)(H,36,40)(H,37,38)/t31-/m0/s1
InChIKey
ALZDIZDLDRWFAC-HKBQPEDESA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(=O)([C@H](CCNC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
Calculated Properties
JChem
Acid pKa
3.5906398
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.6711278
LogD (pH = 7.4)
2.2292304
Log P
5.5755134
Molar Refractivity
156.7235
Polarizability
63.078865
Polar Surface Area
113.96
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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