Molecule

ID:54030

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H14N2O2.ClH/c1-2-16-12(15)9-14-11(8-13)10-6-4-3-5-7-10;/h3-7,11,14H,2,9H2,1H3;1H
InChIKey
CVLHUTGOHZXALU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNC(c1ccccc1)C#N.Cl
Isomeric Smiles
c1cccc(c1)C(NCC(=O)OCC)C#N.Cl
Calculated Properties
JChem
Acid pKa
15.864449
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2601309
LogD (pH = 7.4)
1.260168
Log P
1.2601684
Molar Refractivity
59.7175
Polarizability
23.505966
Polar Surface Area
62.12
Rotatable Bonds
6
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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