2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid
Thuốc Gốc
Small Molecule
CTHH: C18H16N4O9S2
PTK: 496.471
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H16N4O9S2
Phân tử khối
496.471
Monoisotopic mass
496.03586951
InChI
InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
InChI Key
InChIKey=NOQURKNIKJDEPW-FMQUCBEESA-N
IUPAC Name
2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid
Traditional IUPAC Name
2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid
SMILES
CC1=NN(C(O)=C1\N=N\C1=CC(=CC=C1C(O)=O)S(O)(=O)=O)C1=CC=C(C=C1C)S(O)(=O)=O
Độ hòa tan
1.56e-01 g/l
logP
-1.9
logS
-3.5
pKa (strongest acidic)
-2.8
pKa (Strongest Basic)
1.49
PSA
208.81 Å2
Refractivity
118.11 m3·mol-1
Polarizability
47.15 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
4
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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