Molecule

ID:23126

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(8-13(12)16)17-14(18)9-19-11-4-2-1-3-5-11/h1-8H,9,16H2,(H,17,18)
InChIKey
KJTDYVYYCVVVMP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)N)Cl)COc1ccccc1
Isomeric Smiles
c1(cc(NC(=O)COc2ccccc2)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
12.540963
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5026686
LogD (pH = 7.4)
2.5029714
Log P
2.5029786
Molar Refractivity
76.3883
Polarizability
28.494246
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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