Molecule

ID:67613

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c9-8-10-2-1-7(11-8)12-3-5-13-6-4-12/h1-2H,3-6H2,(H2,9,10,11)
InChIKey
UMUSFEOPXQLLAG-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)N1CCOCC1
Isomeric Smiles
c1(nc(ccn1)N1CCOCC1)N
Calculated Properties
JChem
Acid pKa
16.824701
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9206496
LogD (pH = 7.4)
0.151813
Log P
0.38359645
Molar Refractivity
51.1853
Polarizability
18.177015
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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