3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
Thuốc Gốc
Small Molecule
CTHH: C12H8F2O4
PTK: 254.1863
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
254.1863
Monoisotopic mass
254.039065154
InChI
InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-
InChI Key
InChIKey=CPZFGNOKCMJZFO-BTHQEHEQSA-N
IUPAC Name
(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
Traditional IUPAC Name
(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES
OC(=O)C(\O)=C(\F)/C=C/C(=O)C1=CC=C(F)C=C1
Độ hòa tan
1.55e-02 g/l
logP
1.64
logS
-4.2
pKa (strongest acidic)
3.04
pKa (Strongest Basic)
-7.2
PSA
74.6 Å2
Refractivity
61.05 m3·mol-1
Polarizability
21.4 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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