Molecule

ID:45540

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂O₂
Molecular Mass
276.71822
Exact Mass
276.06655535
Charge
0
InChI
InChI=1S/C14H13ClN2O2/c15-12-7-6-10(16)8-13(12)17-14(18)9-19-11-4-2-1-3-5-11/h1-8H,9,16H2,(H,17,18)
InChIKey
IPZXYSYHHXVCGF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(N)ccc1Cl)COc1ccccc1
Isomeric Smiles
c1(NC(=O)COc2ccccc2)cc(N)ccc1Cl
Calculated Properties
JChem
Acid pKa
11.726035
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5008392
LogD (pH = 7.4)
2.5029318
Log P
2.5029786
Molar Refractivity
76.3883
Polarizability
28.495342
Polar Surface Area
64.35
Rotatable Bonds
4
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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