Molecule

ID:25372

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₃
Molecular Mass
335.39634
Exact Mass
335.15214354
Charge
0
InChI
InChI=1S/C21H21NO3/c1-13(2)12-25-16-6-4-5-15(10-16)20-11-18(21(23)24)17-9-14(3)7-8-19(17)22-20/h4-11,13H,12H2,1-3H3,(H,23,24)
InChIKey
KQCMTINULIFPGT-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)C)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCC(C)C)ccc1)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.584635
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.501246
LogD (pH = 7.4)
2.069739
Log P
5.4216123
Molar Refractivity
97.2483
Polarizability
40.094036
Polar Surface Area
59.42
Rotatable Bonds
5
Lipinski's Rule of Five
false
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