Molecule

ID:60020

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₄
Molecular Mass
234.34058
Exact Mass
234.18444672
Charge
0
InChI
InChI=1S/C13H22N4/c1-2-7-17-8-4-13(5-9-17)12-11(3-6-16-13)14-10-15-12/h10,16H,2-9H2,1H3,(H,14,15)
InChIKey
ADQXPGUBBIISIK-UHFFFAOYSA-N
Canonic Smiles
CCCN1CCC2(CC1)NCCc1c2[nH]cn1
Isomeric Smiles
c12C3(NCCc1nc[nH]2)CCN(CC3)CCC
Calculated Properties
JChem
Acid pKa
13.58815
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.2960978
LogD (pH = 7.4)
-1.8370818
Log P
0.23274286
Molar Refractivity
69.4834
Polarizability
27.07503
Polar Surface Area
43.95
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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