Molecule

ID:5931

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀F₃NO₅
Molecular Mass
329.2281096
Exact Mass
329.05110709
Charge
0
InChI
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
InChIKey
PMHVFNYNPNKNRO-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=O)C1=C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)O
Isomeric Smiles
O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.132019
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5681913
LogD (pH = 7.4)
0.24485864
Log P
2.9396434
Molar Refractivity
74.2777
Polarizability
26.385479
Polar Surface Area
100.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.75
LOG S
-4.64
Solubility (Water)
7.55e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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