Molecule

ID:50228

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O
Molecular Mass
231.29358
Exact Mass
231.13716218
Charge
0
InChI
InChI=1S/C13H17N3O/c14-13-12-10(15-16-13)7-4-8-11(12)17-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H3,14,15,16)
InChIKey
BUAYYOWTCOGQSA-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1c(OC1CCCCC1)ccc2
Isomeric Smiles
n1c(c2c(OC3CCCCC3)cccc2[nH]1)N
Calculated Properties
JChem
Acid pKa
15.340769
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7014053
LogD (pH = 7.4)
2.7034128
Log P
2.7034385
Molar Refractivity
68.5644
Polarizability
26.777052
Polar Surface Area
63.93
Rotatable Bonds
2
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