Molecule

ID:68317

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-12-7-3-2-6-8(11-7)10-5-4-9-6/h2-3,9H,4-5H2,1H3,(H,10,11)
InChIKey
MGGIXOIFXXEQRZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)NCCN2
Isomeric Smiles
c12c(NCCN1)ccc(n2)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.48780197
LogD (pH = 7.4)
0.55984634
Log P
0.5608485
Molar Refractivity
49.4099
Polarizability
17.1965
Polar Surface Area
46.18
Rotatable Bonds
1
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