Molecule

ID:25502

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₂
Molecular Mass
319.39694
Exact Mass
319.15722892
Charge
0
InChI
InChI=1S/C21H21NO2/c1-12(2)15-6-8-16(9-7-15)20-14(4)19(21(23)24)17-11-13(3)5-10-18(17)22-20/h5-12H,1-4H3,(H,23,24)
InChIKey
ZIXXVZUANDYCGH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)C(C)C)C
Isomeric Smiles
n1c(c(c(c2c1ccc(c2)C)C(=O)O)C)c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
3.442927
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9947526
LogD (pH = 7.4)
2.6877024
Log P
5.8869386
Molar Refractivity
96.2729
Polarizability
39.30429
Polar Surface Area
50.19
Rotatable Bonds
3
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