Molecule

ID:39478

General Information
Structure
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-16(13(18)19)10-6-8-11-7-4-5-9-12(11)16/h4-5,7,9H,6,8,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
YMXQUKSKLXESDO-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCCc2c1cccc2)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1)C(CCC2)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9109182
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6908618
LogD (pH = 7.4)
0.07811861
Log P
3.286035
Molar Refractivity
77.7106
Polarizability
30.36905
Polar Surface Area
75.63
Rotatable Bonds
4
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