Molecule

ID:11482

General Information
Structure
Molecular Formula
C₁₇H₁₇N₃O₂
Molecular Mass
295.33578
Exact Mass
295.1320768
Charge
0
InChI
InChI=1S/C17H17N3O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11,18H2,(H,19,20)
InChIKey
LOKZXJXSDGNOGS-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)OCCCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CCCOC(=O)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
11.833521
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5193214
LogD (pH = 7.4)
2.7532766
Log P
2.7573686
Molar Refractivity
85.0882
Polarizability
33.488888
Polar Surface Area
81.0
Rotatable Bonds
6
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