Molecule
ID:124678
General Information
Molecular Formula
C₁₆H₁₅N₃O₄
Molecular Mass
313.308
Exact Mass
313.10625598
Charge
0
InChI
InChI=1S/C16H15N3O4/c1-9-11(7-8-12(20)21)16(23)19-14(17-9)13(15(22)18-19)10-5-3-2-4-6-10/h2-6,17H,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKey
SWEKWCAWVCDZND-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)[nH]c2n(c1=O)[nH]c(=O)c2c1ccccc1
Isomeric Smiles
n12c(c(c(=O)[nH]2)c2ccccc2)[nH]c(c(c1=O)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.944216
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.6014808
LogD (pH = 7.4)
-2.289373
Log P
0.96244293
Molar Refractivity
92.163
Polarizability
30.993591
Polar Surface Area
98.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...