Molecule

ID:5169

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂O
Molecular Mass
238.28446
Exact Mass
238.11061308
Charge
0
InChI
InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
InChIKey
GHQCCHWTDLTMJT-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Cc1c[nH]c2c1cccn2
Isomeric Smiles
COc1cccc(c1)Cc1c2c([nH]c1)nccc2
Calculated Properties
JChem
Acid pKa
16.083002
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.132449
LogD (pH = 7.4)
3.155615
Log P
3.1559203
Molar Refractivity
71.1406
Polarizability
27.878197
Polar Surface Area
37.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.52
LOG S
-4.01
Solubility (Water)
2.33e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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