Molecule

ID:22045

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClFN₂O₄
Molecular Mass
304.7019632
Exact Mass
304.06261284
Charge
0
InChI
InChI=1S/C12H13FN2O4.ClH/c13-8-4-5-9(11(7-8)15(18)19)14-6-2-1-3-10(14)12(16)17;/h4-5,7,10H,1-3,6H2,(H,16,17);1H
InChIKey
MMVXOOSRMTXORE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1ccc(cc1[N+](=O)[O-])F.Cl
Isomeric Smiles
Cl.c1c(ccc(c1[N+](=O)[O-])N1C(CCCC1)C(=O)O)F
Calculated Properties
JChem
Acid pKa
3.278117
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5006797
LogD (pH = 7.4)
-0.7263628
Log P
2.7042816
Molar Refractivity
65.9996
Polarizability
24.030375
Polar Surface Area
86.36
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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