Molecule

ID:38410

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₀N₂O₅
Molecular Mass
474.5482
Exact Mass
474.21547207
Charge
0
InChI
InChI=1S/C28H30N2O5/c1-27(2,3)35-26(34)29-23(25(32)33)19-24(31)30-28(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKey
PYGOCFDOBSXROC-QHCPKHFHSA-N
Canonic Smiles
O=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
N(C(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8808422
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.2210968
LogD (pH = 7.4)
1.6218756
Log P
4.8452625
Molar Refractivity
133.1748
Polarizability
51.538883
Polar Surface Area
104.73
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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