Molecule

ID:74751

General Information
Structure
Molecular Formula
C₁₂H₂₁N₃O₂
Molecular Mass
239.31404
Exact Mass
239.16337693
Charge
0
InChI
InChI=1S/C12H21N3O2/c1-8-7-13-10(15(8)6)9(2)14-11(16)17-12(3,4)5/h7,9H,1-6H3,(H,14,16)
InChIKey
KYFYBQGIYQMLJJ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(c1ncc(n1C)C)C
Isomeric Smiles
n1c(n(c(c1)C)C)C(C)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.865665
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.746741
LogD (pH = 7.4)
1.4873148
Log P
1.5378097
Molar Refractivity
66.2265
Polarizability
25.472544
Polar Surface Area
56.15
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