Molecule

ID:21887

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-8-6-9(2)13(10(3)7-8)14-11(15)4-5-12(16)17/h6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
PJMRDZKSIBMEJF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(C)cc(cc1C)C)CCC(=O)O
Isomeric Smiles
c1(NC(=O)CCC(=O)O)c(cc(cc1C)C)C
Calculated Properties
JChem
Acid pKa
4.397275
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4419852
LogD (pH = 7.4)
-0.31401846
Log P
2.5760832
Molar Refractivity
66.9379
Polarizability
24.710205
Polar Surface Area
66.4
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