Molecule

ID:6127

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇FN₂O₂
Molecular Mass
300.3274832
Exact Mass
300.12740601
Charge
0
InChI
InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1
InChIKey
RJJDIVMWGWHPFE-QDBSGRMGSA-N
Canonic Smiles
NC(=O)[C@@H](/N=C/c1ccc(cc1)OCc1cccc(c1)F)C
Isomeric Smiles
Fc1cc(ccc1)COc1ccc(cc1)/C=N/[C@@H](C)C(=O)N
Calculated Properties
JChem
Acid pKa
15.361783
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.861138
LogD (pH = 7.4)
2.8712637
Log P
2.8713944
Molar Refractivity
83.2887
Polarizability
31.386093
Polar Surface Area
64.68
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.89
LOG S
-5.11
Solubility (Water)
2.33e-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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