Molecule

ID:63621

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₄O₂
Molecular Mass
266.33938
Exact Mass
266.17427596
Charge
0
InChI
InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-4-9(5-7-17)10-8-11(14)16-15-10/h8-9H,4-7H2,1-3H3,(H3,14,15,16)
InChIKey
RPOLHXPGLRUGBT-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1n[nH]c(c1)N)OC(C)(C)C
Isomeric Smiles
C(=O)(OC(C)(C)C)N1CCC(c2cc(N)[nH]n2)CC1
Calculated Properties
JChem
Acid pKa
13.915397
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0533816
LogD (pH = 7.4)
1.0559036
Log P
1.055936
Molar Refractivity
73.7173
Polarizability
27.885803
Polar Surface Area
84.24
Rotatable Bonds
3
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