Molecule

ID:32199

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H15ClN2O2/c1-3-17-12(16)11(13)8(2)15-10-7-5-4-6-9(10)14/h4-7,11H,3,14H2,1-2H3/b15-8+
InChIKey
YHXYZCGRGQECIM-OVCLIPMQSA-N
Canonic Smiles
CCOC(=O)C(/C(=N/c1ccccc1N)/C)Cl
Isomeric Smiles
N(=C(\C(C(=O)OCC)Cl)/C)/c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
19.315262
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4626215
LogD (pH = 7.4)
2.473338
Log P
2.4734762
Molar Refractivity
69.8918
Polarizability
25.841816
Polar Surface Area
64.68
Rotatable Bonds
5
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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