Molecule

ID:48335

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₄O
Molecular Mass
222.28682
Exact Mass
222.14806122
Charge
0
InChI
InChI=1S/C11H18N4O/c12-10-1-2-11(13-9-10)15-5-3-14(4-6-15)7-8-16/h1-2,9,16H,3-8,12H2
InChIKey
PCBIQPFJSIIXGG-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cn1)N
Isomeric Smiles
N1(c2ncc(N)cc2)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.4912682
LogD (pH = 7.4)
-0.5686247
Log P
-0.21383362
Molar Refractivity
65.686
Polarizability
24.177458
Polar Surface Area
65.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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