Molecule

ID:38720

General Information
Structure
MolImage
Molecular Formula
C₃₅H₃₂N₂O₆
Molecular Mass
576.63838
Exact Mass
576.22603675
Charge
0
InChI
InChI=1S/C35H32N2O6/c38-33(39)32(37-35(41)43-21-31-28-16-7-3-12-24(28)25-13-4-8-17-29(25)31)18-9-19-36-34(40)42-20-30-26-14-5-1-10-22(26)23-11-2-6-15-27(23)30/h1-8,10-17,30-32H,9,18-21H2,(H,36,40)(H,37,41)(H,38,39)/t32-/m0/s1
InChIKey
HFKOCIWEYMAENQ-YTTGMZPUSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCNC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6485293
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.2443557
LogD (pH = 7.4)
2.7673936
Log P
6.092876
Molar Refractivity
161.3681
Polarizability
64.923134
Polar Surface Area
113.96
Rotatable Bonds
12
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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