Molecule

ID:1761

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅O
Molecular Mass
229.23794
Exact Mass
229.09636
Charge
0
InChI
InChI=1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)
InChIKey
QBILBVYKWQWDQJ-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ncnc2c1nc1n2cccc1
Isomeric Smiles
OCCNc1ncnc2c1nc1ccccn21
Calculated Properties
JChem
Acid pKa
15.334775
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.057015143
LogD (pH = 7.4)
-0.015199273
Log P
-0.01463703
Molar Refractivity
65.3086
Polarizability
23.794233
Polar Surface Area
75.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.85
LOG S
-3.06
Solubility (Water)
1.99e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation