Molecule

ID:10470

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c15-12(10-4-2-1-3-5-10)8-11-9-13-6-7-14-11/h1-7,9,12,15H,8H2
InChIKey
GCLRAFFYSKHBNT-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccccc1)Cc1cnccn1
Isomeric Smiles
c1cccc(c1)C(Cc1cnccn1)O
Calculated Properties
JChem
Acid pKa
14.160089
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8732658
LogD (pH = 7.4)
0.8732758
Log P
0.873276
Molar Refractivity
57.0201
Polarizability
22.34897
Polar Surface Area
46.01
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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