Molecule

ID:22812

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂O₂
Molecular Mass
276.71822
Exact Mass
276.06655535
Charge
0
InChI
InChI=1S/C14H13ClN2O2/c1-19-13-7-6-9(16)8-12(13)17-14(18)10-4-2-3-5-11(10)15/h2-8H,16H2,1H3,(H,17,18)
InChIKey
HCTFBCPVURJRCO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)c1ccccc1Cl)N
Isomeric Smiles
C(=O)(c1c(Cl)cccc1)Nc1cc(N)ccc1OC
Calculated Properties
JChem
Lipinski's Rule of Five
true
Acid pKa
11.592367
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.646068
LogD (pH = 7.4)
2.6820693
Log P
2.682578
Molar Refractivity
77.5599
Polarizability
28.487024
Polar Surface Area
64.35
Rotatable Bonds
3
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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