Molecule

ID:2093

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
InChIKey
NMCBWICNRJLKKM-UHFFFAOYSA-N
Canonic Smiles
Nc1ncccc1OCc1ccccc1
Isomeric Smiles
Nc1ncccc1OCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1467285
LogD (pH = 7.4)
2.0345623
Log P
2.0879068
Molar Refractivity
59.9908
Polarizability
22.684238
Polar Surface Area
48.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.0
LOG S
-1.5
Solubility (Water)
6.29e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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