4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C10H13O4PS
PTK: 260.247
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
260.247
Monoisotopic mass
260.027216106
InChI
InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+
InChI Key
InChIKey=GHNIEXOPSISMGX-XVNBXDOJSA-N
IUPAC Name
[(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid
Traditional IUPAC Name
(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-ylphosphonic acid
SMILES
OC1=C(SCC\C=C\P(O)(O)=O)C=CC=C1
Độ hòa tan
1.44e+00 g/l
logP
1.49
logS
-2.3
pKa (strongest acidic)
3.62
pKa (Strongest Basic)
-5.8
PSA
77.76 Å2
Refractivity
66.12 m3·mol-1
Polarizability
25.21 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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