Molecule

ID:48525

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₄O
Molecular Mass
222.28682
Exact Mass
222.14806122
Charge
0
InChI
InChI=1S/C11H18N4O/c12-10-2-1-3-13-11(10)15-6-4-14(5-7-15)8-9-16/h1-3,16H,4-9,12H2
InChIKey
ZAWICVHGOUMQIS-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ncccc1N
Isomeric Smiles
N1(c2ncccc2N)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.400053
LogD (pH = 7.4)
-0.48907387
Log P
-0.21383362
Molar Refractivity
65.686
Polarizability
24.178804
Polar Surface Area
65.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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