Molecule

ID:39403

General Information
Structure
Molecular Formula
C₂₆H₂₅NO₄
Molecular Mass
415.481
Exact Mass
415.17835829
Charge
0
InChI
InChI=1S/C26H25NO4/c1-17-7-6-8-18(13-17)14-19(15-25(28)29)27-26(30)31-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m1/s1
InChIKey
UKIDBCGNTDOQRO-LJQANCHMSA-N
Canonic Smiles
O=C(N[C@H](Cc1cccc(c1)C)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(cccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
4.422405
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.18894
LogD (pH = 7.4)
2.429258
Log P
5.299888
Molar Refractivity
118.8616
Polarizability
47.210415
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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