Molecule

ID:47886

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c1-11-10-12(2-3-13(11)14)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9,14H2,1H3
InChIKey
NRASMMUNZMWRME-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(c(c1)C)N
Isomeric Smiles
N1(c2cc(c(cc2)N)C)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6994498
LogD (pH = 7.4)
0.3128449
Log P
0.9228027
Molar Refractivity
72.5706
Polarizability
26.83804
Polar Surface Area
52.73
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