Molecule

ID:44286

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄FN₃O₃
Molecular Mass
267.2562632
Exact Mass
267.10191954
Charge
0
InChI
InChI=1S/C12H14FN3O3/c13-10-4-3-9(7-11(10)16(18)19)14-12(17)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,14,17)
InChIKey
KKZPSZXXEMMZPX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)[N+](=O)[O-])F)CN1CCCC1
Isomeric Smiles
c1c(c(cc(c1)NC(=O)CN1CCCC1)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
13.117356
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.066880256
LogD (pH = 7.4)
1.4409866
Log P
1.5909382
Molar Refractivity
69.4321
Polarizability
25.017275
Polar Surface Area
78.16
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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