Molecule

ID:67072

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c9-7-5-8(11-6-10-7)12-1-3-13-4-2-12/h5-6H,1-4H2,(H2,9,10,11)
InChIKey
XQOJWZMBGGYWCA-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(c1)N1CCOCC1
Isomeric Smiles
c1nc(cc(n1)N1CCOCC1)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2130181
LogD (pH = 7.4)
0.09788467
Log P
0.29926798
Molar Refractivity
51.5528
Polarizability
18.173101
Polar Surface Area
64.27
Rotatable Bonds
1
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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