Molecule
ID:38769
General Information
Molecular Formula
C₂₄H₂₁NO₅
Molecular Mass
403.42724
Exact Mass
403.14197278
Charge
0
InChI
InChI=1S/C24H21NO5/c26-23(27)16-9-11-17(12-10-16)29-14-13-25-24(28)30-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22H,13-15H2,(H,25,28)(H,26,27)
InChIKey
OHVLIOLJNXNLPK-UHFFFAOYSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NCCOc1ccc(cc1)C(=O)O
Isomeric Smiles
c1cc(ccc1C(=O)O)OCCNC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.360681
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1322277
LogD (pH = 7.4)
1.3822049
Log P
4.300202
Molar Refractivity
111.807
Polarizability
44.23674
Polar Surface Area
84.86
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...