2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE
Thuốc Gốc
Small Molecule
CTHH: C14H9NO7S
PTK: 335.289
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
335.289
Monoisotopic mass
335.009972337
InChI
InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
InChI Key
InChIKey=ZTJGXDGAXGWOGR-UHFFFAOYSA-N
IUPAC Name
2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid
Traditional IUPAC Name
2-(carboxymethyl)-1,3,3-trioxo-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid
SMILES
OC(=O)CN1C(=O)C2=C(C(=CC3=CC=CC=C23)C(O)=O)S1(=O)=O
Độ hòa tan
1.62e-01 g/l
logP
0.8
logS
-3.3
pKa (strongest acidic)
1.8
PSA
129.05 Å2
Refractivity
77.08 m3·mol-1
Polarizability
30.06 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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