5-Aminocarbonyl-3-Nitrophenyl-Alpha-D-Galactopyranose
Thuốc Gốc
Small Molecule
CTHH: C13H16N2O9
PTK: 344.2741
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H16N2O9
Phân tử khối
344.2741
Monoisotopic mass
344.08558012
InChI
InChI=1S/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9-,10+,11-,13-/m1/s1
InChI Key
InChIKey=BYSXBFJVGIOFBO-BZNQNGANSA-N
IUPAC Name
3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
Traditional IUPAC Name
3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
SMILES
NC(=O)C1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=C1)[N+]([O-])=O
Độ hòa tan
8.34e+00 g/l
logP
-1.8
logS
-1.6
pKa (strongest acidic)
12.14
pKa (Strongest Basic)
-1.5
PSA
188.29 Å2
Refractivity
76.59 m3·mol-1
Polarizability
30.9 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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