Molecule

ID:11345

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O
Molecular Mass
269.34156
Exact Mass
269.15281224
Charge
0
InChI
InChI=1S/C16H19N3O/c20-16(15-7-11-17-12-8-15)19-10-4-9-18-13-14-5-2-1-3-6-14/h1-3,5-8,11-12,18H,4,9-10,13H2,(H,19,20)
InChIKey
OGTYBPYVHPQGCG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)NCCCNCc1ccccc1
Isomeric Smiles
C(=O)(c1ccncc1)NCCCNCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.174052
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.946594
LogD (pH = 7.4)
-0.9763269
Log P
1.2499192
Molar Refractivity
80.0786
Polarizability
30.753645
Polar Surface Area
54.02
Rotatable Bonds
7
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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