Molecule

ID:51149

General Information
Structure
Molecular Formula
C₁₈H₂₇NO₄
Molecular Mass
321.41128
Exact Mass
321.19400835
Charge
0
InChI
InChI=1S/C18H27NO4/c1-17(2,3)13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)23-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)
InChIKey
NGWQIBYYDHXJJR-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)Cc1ccc(cc1)C(C)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)Cc1ccc(C(C)(C)C)cc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.242294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.836026
LogD (pH = 7.4)
1.1105306
Log P
4.1147685
Molar Refractivity
88.6552
Polarizability
34.765633
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