Molecule

ID:120905

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O
Molecular Mass
234.29752
Exact Mass
234.14806122
Charge
0
InChI
InChI=1S/C12H18N4O/c17-12(10-16-6-4-13-5-7-16)15-9-11-2-1-3-14-8-11/h1-3,8,13H,4-7,9-10H2,(H,15,17)
InChIKey
JNZBNNGFYFLBST-UHFFFAOYSA-N
Canonic Smiles
O=C(CN1CCNCC1)NCc1cccnc1
Isomeric Smiles
N1(CC(=O)NCc2cnccc2)CCNCC1
Calculated Properties
JChem
Acid pKa
15.185391
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-4.039483
LogD (pH = 7.4)
-2.4670486
Log P
-0.94424146
Molar Refractivity
66.0027
Polarizability
25.848408
Polar Surface Area
57.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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