Molecule

ID:77000

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁NO₄
Molecular Mass
327.37434
Exact Mass
327.14705816
Charge
0
InChI
InChI=1S/C19H21NO4/c1-19(2,18(22)23)16(13-9-11-15(24-3)12-10-13)20-17(21)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,20,21)(H,22,23)
InChIKey
NDMFNCYTXXYWRP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(C(C(=O)O)(C)C)NC(=O)c1ccccc1
Isomeric Smiles
O(c1ccc(cc1)C(C(C(=O)O)(C)C)NC(=O)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
4.1024675
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0767221
LogD (pH = 7.4)
0.39073026
Log P
3.4881277
Molar Refractivity
90.6386
Polarizability
34.991024
Polar Surface Area
75.63
Rotatable Bonds
6
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