Molecule

ID:16063

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O
Molecular Mass
234.29752
Exact Mass
234.14806122
Charge
0
InChI
InChI=1S/C12H18N4O/c1-15-4-6-16(7-5-15)11-3-2-9(13)8-10(11)12(14)17/h2-3,8H,4-7,13H2,1H3,(H2,14,17)
InChIKey
XDZHYARMBAYMOV-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1C(=O)N)N
Isomeric Smiles
c1(c(N2CCN(CC2)C)ccc(c1)N)C(=O)N
Calculated Properties
JChem
Acid pKa
14.938597
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2978325
LogD (pH = 7.4)
-0.5413463
Log P
-0.049876407
Molar Refractivity
70.3155
Polarizability
25.446411
Polar Surface Area
75.59
Rotatable Bonds
2
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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