Molecule

ID:39387

General Information
Structure
Molecular Formula
C₂₉H₂₅NO₄
Molecular Mass
451.5131
Exact Mass
451.17835829
Charge
0
InChI
InChI=1S/C29H25NO4/c31-28(32)17-21(16-20-10-7-9-19-8-1-2-11-22(19)20)30-29(33)34-18-27-25-14-5-3-12-23(25)24-13-4-6-15-26(24)27/h1-15,21,27H,16-18H2,(H,30,33)(H,31,32)/t21-/m1/s1
InChIKey
QKDVUQGMQTZWKV-OAQYLSRUSA-N
Canonic Smiles
O=C(N[C@H](Cc1cccc2c1cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(c2c(c1)cccc2)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.480309
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.717954
LogD (pH = 7.4)
2.951108
Log P
5.7759438
Molar Refractivity
130.2706
Polarizability
52.999702
Polar Surface Area
75.63
Rotatable Bonds
8
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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