Molecule

ID:41752

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-15-10-6-4-9(5-7-10)12-11(13)3-2-8-14-12/h2-8H,13H2,1H3
InChIKey
JDHOZFNYCLTLCJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ncccc1N
Isomeric Smiles
c1(ncccc1N)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6537067
LogD (pH = 7.4)
1.7997983
Log P
1.8020519
Molar Refractivity
59.8289
Polarizability
24.079132
Polar Surface Area
48.14
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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