Molecule

ID:114653

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-2,4-5,10H,3,6-7H2,(H,12,13)
InChIKey
RMUBMKACPDZZPB-UHFFFAOYSA-N
Canonic Smiles
C1COC(C1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C1OCCC1
Calculated Properties
JChem
Acid pKa
11.107923
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.765137
LogD (pH = 7.4)
1.8252969
Log P
1.826201
Molar Refractivity
53.1489
Polarizability
21.987125
Polar Surface Area
37.91
Rotatable Bonds
1
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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