Molecule

ID:45612

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₃
Molecular Mass
242.65894
Exact Mass
242.0458199
Charge
0
InChI
InChI=1S/C10H11ClN2O3/c1-10(2,9(15)16)13-8(14)7-5-6(11)3-4-12-7/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKey
FHZGPYQITPSXGM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nccc(c1)Cl)NC(C(=O)O)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)(C)C)c1cc(ccn1)Cl
Calculated Properties
JChem
Acid pKa
3.0393362
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1284527
LogD (pH = 7.4)
-2.1705952
Log P
1.2992982
Molar Refractivity
57.6008
Polarizability
22.167685
Polar Surface Area
79.29
Rotatable Bonds
3
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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