Molecule

ID:16767

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂
Molecular Mass
247.29298
Exact Mass
247.1320768
Charge
0
InChI
InChI=1S/C13H17N3O2/c1-9-6-13(14)16(15-9)8-10-4-5-11(17-2)12(7-10)18-3/h4-7H,8,14H2,1-3H3
InChIKey
WVWLJMNEYSXFRF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)Cn1nc(cc1N)C
Isomeric Smiles
c1(Cn2c(cc(n2)C)N)cc(c(cc1)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1768003
LogD (pH = 7.4)
1.2016455
Log P
1.2019717
Molar Refractivity
81.0456
Polarizability
26.42627
Polar Surface Area
62.3
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