Molecule

ID:16848

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O
Molecular Mass
234.29752
Exact Mass
234.14806122
Charge
0
InChI
InChI=1S/C12H18N4O/c17-12(11-3-1-2-4-14-11)15-7-10-16-8-5-13-6-9-16/h1-4,13H,5-10H2,(H,15,17)
InChIKey
VOOXYDHHAXCARM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccn1)NCCN1CCNCC1
Isomeric Smiles
c1(C(=O)NCCN2CCNCC2)ccccn1
Calculated Properties
JChem
Acid pKa
14.566939
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.4270136
LogD (pH = 7.4)
-2.1119444
Log P
-0.30154377
Molar Refractivity
66.2787
Polarizability
25.641808
Polar Surface Area
57.26
Rotatable Bonds
4
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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