Molecule

ID:117409

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-12-7-5-3-2-4-6(7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
InChIKey
JBCJSIFICXITCD-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=N)N
Isomeric Smiles
C(=N)(Nc1c(OC)cccc1)N
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.6234552
LogD (pH = 7.4)
-1.4657086
Log P
0.7895676
Molar Refractivity
58.655
Polarizability
17.687227
Polar Surface Area
71.13
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