Molecule

ID:52599

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₅
Molecular Mass
367.39514
Exact Mass
367.14197278
Charge
0
InChI
InChI=1S/C21H21NO5/c1-26-20(24)19-10-13(23)11-22(19)21(25)27-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19,23H,10-12H2,1H3/t13-,19+/m1/s1
InChIKey
AWCMBJJPVSUPSS-YJYMSZOUSA-N
Canonic Smiles
COC(=O)[C@@H]1C[C@H](CN1C(=O)OCC1c2ccccc2c2c1cccc2)O
Isomeric Smiles
[C@@H]1(CN([C@@H](C1)C(=O)OC)C(=O)OCC1c2c(c3c1cccc3)cccc2)O
Calculated Properties
JChem
Acid pKa
14.7892
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.316179
LogD (pH = 7.4)
2.316179
Log P
2.316179
Molar Refractivity
98.3532
Polarizability
39.665325
Polar Surface Area
76.07
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation