Molecule

ID:38692

General Information
Structure
MolImage
Molecular Formula
C₃₄H₂₅NO₄
Molecular Mass
511.5666
Exact Mass
511.17835829
Charge
0
InChI
InChI=1S/C34H25NO4/c36-33(37)30(18-23-15-14-22-13-12-20-6-5-7-21-16-17-24(23)32(22)31(20)21)35-34(38)39-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-17,29-30H,18-19H2,(H,35,38)(H,36,37)/t30-/m0/s1
InChIKey
LXZMJSJQWMANBG-PMERELPUSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc2c3c1ccc1c3c(cc2)ccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c2c3c(cc1)ccc1c3c(cc2)ccc1C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.116383
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.614208
LogD (pH = 7.4)
3.9237564
Log P
7.0123253
Molar Refractivity
149.8607
Polarizability
62.888363
Polar Surface Area
75.63
Rotatable Bonds
7
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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