Molecule

ID:42533

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-9(11-7-8-12-13-11)14-10-5-3-2-4-6-10/h2-9H,1H3,(H,12,13)
InChIKey
NLJDPJOZCWCBSP-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccn[nH]1)Oc1ccccc1
Isomeric Smiles
c1([nH]ncc1)C(Oc1ccccc1)C
Calculated Properties
JChem
Acid pKa
13.564077
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.18068
LogD (pH = 7.4)
2.180806
Log P
2.1808078
Molar Refractivity
55.1175
Polarizability
21.085468
Polar Surface Area
37.91
Rotatable Bonds
3
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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