4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C10H12FO4PS
PTK: 278.237
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
278.237
Monoisotopic mass
278.017794279
InChI
InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+
InChI Key
InChIKey=UXOYJQMPYTYCMG-ORCRQEGFSA-N
IUPAC Name
[(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid
Traditional IUPAC Name
(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-ylphosphonic acid
SMILES
OC1=CC=C(F)C=C1SCC\C=C\P(O)(O)=O
Độ hòa tan
4.06e-01 g/l
logP
1.63
logS
-2.8
pKa (strongest acidic)
3.62
pKa (Strongest Basic)
-6.1
PSA
77.76 Å2
Refractivity
66.34 m3·mol-1
Polarizability
25.29 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
3
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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