Molecule

ID:12637

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-2-6-13-10(4-1)8-12-9-11-5-3-7-14-11/h1-7,12H,8-9H2
InChIKey
BQAHELYRKADDGO-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)CNCc1ccco1
Isomeric Smiles
c1cc(oc1)CNCc1ncccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.04478372
LogD (pH = 7.4)
1.1006829
Log P
1.1801139
Molar Refractivity
53.6304
Polarizability
21.091494
Polar Surface Area
38.06
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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