Molecule

ID:12759

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₃
Molecular Mass
242.65894
Exact Mass
242.0458199
Charge
0
InChI
InChI=1S/C10H11ClN2O3/c11-7-4-5-8(12-6-7)13-9(14)2-1-3-10(15)16/h4-6H,1-3H2,(H,15,16)(H,12,13,14)
InChIKey
QOIFZZMLDLYEBJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cn1)Cl)CCCC(=O)O
Isomeric Smiles
c1(cnc(cc1)NC(=O)CCCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.670382
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.40708268
LogD (pH = 7.4)
-1.8716277
Log P
1.2969332
Molar Refractivity
59.3767
Polarizability
22.3621
Polar Surface Area
79.29
Rotatable Bonds
5
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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