[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C20H18O8P2
PTK: 448.2996
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
448.2996
Monoisotopic mass
448.047690576
InChI
InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
InChI Key
InChIKey=BYVXAUZOTGITQZ-UHFFFAOYSA-N
IUPAC Name
[1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid
Traditional IUPAC Name
1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethylphosphonic acid
SMILES
OC(CC1=CC(=CC=C1)C1=CC=CC2=C1OC1=C2C=CC=C1)(P(O)(O)=O)P(O)(O)=O
Độ hòa tan
7.14e-02 g/l
logP
2.47
logS
-3.8
pKa (strongest acidic)
0.69
pKa (Strongest Basic)
-3.8
PSA
148.43 Å2
Refractivity
109.59 m3·mol-1
Polarizability
41.28 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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