Molecule

ID:1787

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀FN₃O₄
Molecular Mass
279.2239032
Exact Mass
279.06553404
Charge
0
InChI
InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1
InChIKey
WAAPEIZFCHNLKK-PELKAZGASA-N
Canonic Smiles
O=C1NC(=O)[C@]2(N1)C[C@@H](Oc1c2cc(F)cc1)C(=O)N
Isomeric Smiles
NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Calculated Properties
JChem
Acid pKa
5.4189215
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.0189006
LogD (pH = 7.4)
-2.3464465
Log P
-0.6813707
Molar Refractivity
62.5968
Polarizability
24.154871
Polar Surface Area
110.52
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.08
LOG S
-2.02
Solubility (Water)
2.66e+00 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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