Molecule

ID:45366

General Information
Structure
Molecular Formula
C₁₀H₁₃ClN₂O₂
Molecular Mass
228.67542
Exact Mass
228.06655535
Charge
0
InChI
InChI=1S/C10H13ClN2O2/c1-2-15-6-10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,2,6,12H2,1H3,(H,13,14)
InChIKey
HEUFBFJLCADKHI-UHFFFAOYSA-N
Canonic Smiles
CCOCC(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
c1(cc(NC(=O)COCC)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
12.912776
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1683942
LogD (pH = 7.4)
1.1687554
Log P
1.1687614
Molar Refractivity
61.6282
Polarizability
22.633484
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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