Molecule

ID:21921

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₄
Molecular Mass
284.69562
Exact Mass
284.05638459
Charge
0
InChI
InChI=1S/C12H13ClN2O4/c13-9-6-4-8(5-7-9)12(19)15-14-10(16)2-1-3-11(17)18/h4-7H,1-3H2,(H,14,16)(H,15,19)(H,17,18)
InChIKey
KAFRAPGPZFAZBC-UHFFFAOYSA-N
Canonic Smiles
O=C(NNC(=O)c1ccc(cc1)Cl)CCCC(=O)O
Isomeric Smiles
C(=O)(NNC(=O)CCCC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.7514896
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.64117783
LogD (pH = 7.4)
-2.1786768
Log P
1.1079128
Molar Refractivity
68.3014
Polarizability
26.125736
Polar Surface Area
95.5
Rotatable Bonds
6
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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