Molecule

ID:56178

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₄
Molecular Mass
299.32118
Exact Mass
299.11575803
Charge
0
InChI
InChI=1S/C17H17NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-7,12-14H,8-10H2,(H,21,22)
InChIKey
MVTWFXVAKOPKBF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1C(=O)C2C(C1=O)CC=CC2)Cc1ccccc1
Isomeric Smiles
C1=CCC2C(C(=O)N(C2=O)C(C(=O)O)Cc2ccccc2)C1
Calculated Properties
JChem
Acid pKa
3.8557184
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.43433836
LogD (pH = 7.4)
-1.1531647
Log P
2.0827408
Molar Refractivity
80.041
Polarizability
30.705643
Polar Surface Area
74.68
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