Molecule

ID:114488

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c12-5-7-16-11-4-3-10(14-15-11)9-2-1-6-13-8-9/h1-4,6,8H,5,7,12H2
InChIKey
AJTJZVCLOMPRRI-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc(nn1)c1cccnc1
Isomeric Smiles
n1nc(ccc1c1cnccc1)OCCN
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.749219
LogD (pH = 7.4)
-1.6233844
Log P
0.23100916
Molar Refractivity
61.0982
Polarizability
24.496948
Polar Surface Area
73.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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