Molecule

ID:115799

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃O
Molecular Mass
223.31464
Exact Mass
223.16846231
Charge
0
InChI
InChI=1S/C12H21N3O/c1-2-3-4-9-5-7-10(8-6-9)11-14-15-12(13)16-11/h9-10H,2-8H2,1H3,(H2,13,15)
InChIKey
PFDHQDQYXGVUEM-UHFFFAOYSA-N
Canonic Smiles
CCCCC1CCC(CC1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)C1CCC(CC1)CCCC
Calculated Properties
JChem
Acid pKa
12.8633995
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6673012
LogD (pH = 7.4)
2.6673002
Log P
2.6673017
Molar Refractivity
65.1518
Polarizability
24.19003
Polar Surface Area
64.94
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