[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Thuốc Gốc
Small Molecule
CTHH: C20H20O8P2
PTK: 450.3155
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
450.3155
Monoisotopic mass
450.06334064
InChI
InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
InChI Key
InChIKey=NWIARQRYIRVYCM-UHFFFAOYSA-N
IUPAC Name
{1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl}phosphonic acid
Traditional IUPAC Name
1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethylphosphonic acid
SMILES
OC(COC1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O
Độ hòa tan
5.26e-02 g/l
logP
2.49
logS
-3.9
pKa (strongest acidic)
0.65
pKa (Strongest Basic)
-4.9
PSA
144.52 Å2
Refractivity
111.04 m3·mol-1
Polarizability
42.21 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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