Molecule

ID:57016

General Information
Structure
Molecular Formula
C₁₈H₁₃NO₄
Molecular Mass
307.30012
Exact Mass
307.0844579
Charge
0
InChI
InChI=1S/C18H13NO4/c20-18(21)13-10-15(19-14-4-2-1-3-12(13)14)11-5-6-16-17(9-11)23-8-7-22-16/h1-6,9-10H,7-8H2,(H,20,21)
InChIKey
ICBSLSGMOTUPAX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2)c1ccc2c(c1)OCCO2
Isomeric Smiles
c1ccc2c(c1)c(cc(n2)c1ccc2c(c1)OCCO2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5720308
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4019663
LogD (pH = 7.4)
-0.021443201
Log P
3.3346915
Molar Refractivity
82.9571
Polarizability
34.53972
Polar Surface Area
68.65
Rotatable Bonds
2
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