Molecule

ID:31416

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₃
Molecular Mass
271.31108
Exact Mass
271.12084341
Charge
0
InChI
InChI=1S/C16H17NO3/c1-10-7-15(12(3)18)11(2)17(10)9-13-5-4-6-14(8-13)16(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKey
IZCLQAOBWZKPKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Cn1c(C)cc(c1C)C(=O)C
Isomeric Smiles
n1(c(c(cc1C)C(=O)C)C)Cc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.0379896
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1425879
LogD (pH = 7.4)
-0.52124393
Log P
2.6156323
Molar Refractivity
78.2845
Polarizability
28.982815
Polar Surface Area
59.3
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