Molecule

ID:101228

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H14N2O2.ClH/c15-10-13-12-3-1-2-11(8-12)9-14-4-6-16-7-5-14;/h1-3,8H,4-7,9H2;1H
InChIKey
FREXHBHFESUJRI-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1)CN1CCOCC1.Cl
Isomeric Smiles
C(=Nc1cc(CN2CCOCC2)ccc1)=O.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3065257
LogD (pH = 7.4)
1.6003089
Log P
1.6056978
Molar Refractivity
62.7472
Polarizability
23.330383
Polar Surface Area
41.9
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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