Molecule

ID:78320

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c9-7-5-10-8(11-6-7)12-1-3-13-4-2-12/h5-6H,1-4,9H2
InChIKey
LBLBLSPGRFRXOF-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc(nc1)N1CCOCC1
Isomeric Smiles
n1c(ncc(c1)N)N1CCOCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.21445039
LogD (pH = 7.4)
-0.21090646
Log P
-0.21086107
Molar Refractivity
50.8718
Polarizability
18.181597
Polar Surface Area
64.27
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