(1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C20H20O7P2
PTK: 434.3161
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
434.3161
Monoisotopic mass
434.068426018
InChI
InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
InChI Key
InChIKey=YXQQNSYZOQHKHD-UHFFFAOYSA-N
IUPAC Name
{1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid
Traditional IUPAC Name
1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid
SMILES
OC(CC1=CC=CC(=C1)C1=CC(=CC=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O
Độ hòa tan
1.17e-01 g/l
logP
2.75
logS
-3.6
pKa (strongest acidic)
0.69
pKa (Strongest Basic)
-5.2
PSA
135.29 Å2
Refractivity
109.55 m3·mol-1
Polarizability
41.4 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
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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