Molecule

ID:88019

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-10-6-8-2-3-9-11-4-5-12(9)7-8/h2-5,7,10H,6H2,1H3
InChIKey
VTAYGJSBPFKWJX-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc2n(c1)ccn2
Isomeric Smiles
n1c2n(cc(cc2)CNC)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.477447
LogD (pH = 7.4)
-1.6046206
Log P
0.31789824
Molar Refractivity
49.1844
Polarizability
18.495584
Polar Surface Area
29.33
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