Molecule
ID:59588
General Information
Molecular Formula
C₁₇H₁₃NO₅
Molecular Mass
311.28882
Exact Mass
311.07937252
Charge
0
InChI
InChI=1S/C17H13NO5/c1-23-12-5-2-10(3-6-12)9-18-15(19)13-7-4-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKey
JVIJCICMASYNLD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN1C(=O)c2c(C1=O)cc(cc2)C(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.5467014
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.19475019
LogD (pH = 7.4)
-1.2194214
Log P
2.1414838
Molar Refractivity
82.5435
Polarizability
30.468182
Polar Surface Area
83.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...