2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE
Thuốc Gốc
Small Molecule
CTHH: C19H17NO7S
PTK: 403.406
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
403.406
Monoisotopic mass
403.072572593
InChI
InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3
InChI Key
InChIKey=CEXBEGBNDJVZPK-UHFFFAOYSA-N
IUPAC Name
2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxo-4H-chromen-8-yl]-1$l^{6},2-thiazolidine-1,1-dione
Traditional IUPAC Name
2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxochromen-8-yl]-1$l^{6},2-thiazolidine-1,1-dione
SMILES
CC1=CC(N2CCCS2(=O)=O)=C2OC(=C(O)C(=O)C2=C1)C1=CC=C(O)C(O)=C1
Độ hòa tan
4.81e-01 g/l
logP
1.26
logS
-2.9
pKa (strongest acidic)
8.4
pKa (Strongest Basic)
-3.8
PSA
124.37 Å2
Refractivity
102.54 m3·mol-1
Polarizability
39.88 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
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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