Molecule

ID:34875

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈N₂O₄
Molecular Mass
362.37862
Exact Mass
362.12665707
Charge
0
InChI
InChI=1S/C21H18N2O4/c1-27-11-10-23-19(16-12-22-17-9-5-4-6-13(16)17)18(21(25)26)14-7-2-3-8-15(14)20(23)24/h2-9,12,22H,10-11H2,1H3,(H,25,26)
InChIKey
AQOYTHHXRKBOTE-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(c2c[nH]c3c2cccc3)c(C(=O)O)c2c(c1=O)cccc2
Isomeric Smiles
c1(c(c2c(c(=O)n1CCOC)cccc2)C(=O)O)c1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
2.775517
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.27340382
LogD (pH = 7.4)
-1.1072295
Log P
2.388684
Molar Refractivity
102.1448
Polarizability
39.36769
Polar Surface Area
82.63
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