Molecule

ID:43650

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₃
Molecular Mass
351.4388
Exact Mass
351.18344367
Charge
0
InChI
InChI=1S/C22H25NO3/c1-15(2)17-8-10-18(11-9-17)21-19(22(25)26)12-13-20(24)23(21)14-16-6-4-3-5-7-16/h3-11,15,19,21H,12-14H2,1-2H3,(H,25,26)
InChIKey
PIYIFZMOYJCEOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(=O)N(C1c1ccc(cc1)C(C)C)Cc1ccccc1
Isomeric Smiles
N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)C(C)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.572243
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2458572
LogD (pH = 7.4)
1.4713324
Log P
4.2210097
Molar Refractivity
100.9277
Polarizability
39.242912
Polar Surface Area
57.61
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