Molecule

ID:39418

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉NO₄
Molecular Mass
349.37986
Exact Mass
349.13140809
Charge
0
InChI
InChI=1S/C21H19NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h1,3-6,8-11,14,19H,7,12-13H2,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKey
ALHPEVGGGAQSCG-CQSZACIVSA-N
Canonic Smiles
C#CC[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
Isomeric Smiles
C([C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#C
Calculated Properties
JChem
Acid pKa
4.1665945
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9397268
LogD (pH = 7.4)
0.23417138
Log P
3.290077
Molar Refractivity
96.788
Polarizability
38.422333
Polar Surface Area
75.63
Rotatable Bonds
7
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