Molecule

ID:16950

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃
Molecular Mass
165.2355
Exact Mass
165.1265975
Charge
0
InChI
InChI=1S/C9H15N3/c1-10-6-9-7-4-2-3-5-8(7)11-12-9/h10H,2-6H2,1H3,(H,11,12)
InChIKey
CPHCIYGRSFZNRD-UHFFFAOYSA-N
Canonic Smiles
CNCc1n[nH]c2c1CCCC2
Isomeric Smiles
c12c([nH]nc1CNC)CCCC2
Calculated Properties
JChem
Acid pKa
15.423626
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5763277
LogD (pH = 7.4)
0.13059801
Log P
1.1335984
Molar Refractivity
49.9849
Polarizability
18.820757
Polar Surface Area
40.71
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