Molecule

ID:130379

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₄O
Molecular Mass
316.44112
Exact Mass
316.22631154
Charge
0
InChI
InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
InChIKey
VYWQZAARVNRSTR-UHFFFAOYSA-N
Canonic Smiles
CCCCN(CCCC)CCNc1onc(n1)c1ccccc1
Isomeric Smiles
n1c(onc1c1ccccc1)NCCN(CCCC)CCCC
Calculated Properties
JChem
Acid pKa
8.2404995
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4454197
LogD (pH = 7.4)
2.8031456
Log P
3.6783803
Molar Refractivity
107.5186
Polarizability
36.79844
Polar Surface Area
54.19
Rotatable Bonds
11
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
References
Bioactivity
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