Molecule

ID:5957

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆FNO₃
Molecular Mass
265.2801432
Exact Mass
265.1114216
Charge
0
InChI
InChI=1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+
InChIKey
NPVNUGQNVVMJJP-CXUHLZMHSA-N
Canonic Smiles
O=C(C1CCCCC1)O/N=C/c1ccc(c(c1)F)O
Isomeric Smiles
Oc1c(F)cc(cc1)/C=N/OC(=O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
7.966162
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.789239
LogD (pH = 7.4)
3.6873765
Log P
3.7907598
Molar Refractivity
69.0147
Polarizability
26.133202
Polar Surface Area
58.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.75
LOG S
-3.75
Solubility (Water)
4.76e-02 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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