Molecule

ID:41964

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-8-7-11(13-12-8)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)
InChIKey
HTQPUPKIHDBCEP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1n[nH]c(c1)C
Isomeric Smiles
n1c(cc([nH]1)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.967391
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3518293
LogD (pH = 7.4)
2.3523884
Log P
2.3523955
Molar Refractivity
56.1225
Polarizability
22.390738
Polar Surface Area
37.91
Rotatable Bonds
2
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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