Molecule

ID:123117

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₄O
Molecular Mass
220.27094
Exact Mass
220.13241115
Charge
0
InChI
InChI=1S/C11H16N4O/c16-11(9-15-6-4-12-5-7-15)14-10-2-1-3-13-8-10/h1-3,8,12H,4-7,9H2,(H,14,16)
InChIKey
KZDQSSWDBHIGIX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccnc1)CN1CCNCC1
Isomeric Smiles
C(=O)(Nc1cnccc1)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
12.199429
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.6988146
LogD (pH = 7.4)
-2.1701784
Log P
-0.6511461
Molar Refractivity
62.9485
Polarizability
24.000483
Polar Surface Area
57.26
Rotatable Bonds
3
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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