Molecule

ID:13557

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O
Molecular Mass
168.23614
Exact Mass
168.12626314
Charge
0
InChI
InChI=1S/C9H16N2O/c1-11(2)6-5-10-8-9-4-3-7-12-9/h3-4,7,10H,5-6,8H2,1-2H3
InChIKey
FSUKHKIOJCSGHL-UHFFFAOYSA-N
Canonic Smiles
CN(CCNCc1ccco1)C
Isomeric Smiles
c1cc(oc1)CNCCN(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.4650238
LogD (pH = 7.4)
-0.7669729
Log P
0.6104858
Molar Refractivity
49.716
Polarizability
19.44995
Polar Surface Area
28.41
Rotatable Bonds
5
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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