Molecule

ID:76331

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O
Molecular Mass
236.69742
Exact Mass
236.07164073
Charge
0
InChI
InChI=1S/C12H12N2O.ClH/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12;/h1-8H,9,13H2;1H
InChIKey
JEKUVZBEGLBLKA-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)Oc1ccccn1.Cl
Isomeric Smiles
Cl.O(c1ccc(cc1)CN)c1ccccn1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0087179
LogD (pH = 7.4)
-0.044598266
Log P
1.9760865
Molar Refractivity
58.9288
Polarizability
23.13861
Polar Surface Area
48.14
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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