2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C15H14N2O3
PTK: 270.2833
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
270.2833
Monoisotopic mass
270.100442324
InChI
InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
InChI Key
InChIKey=ZMDQWZFZPGJFPM-WUKNDPDISA-N
IUPAC Name
2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzoic acid
Traditional IUPAC Name
2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzoic acid
SMILES
CC1=CC(=CC(C)=C1O)\N=N\C1=CC=CC=C1C(O)=O
Độ hòa tan
3.86e-02 g/l
logP
4.76
logS
-3.9
pKa (strongest acidic)
3.36
pKa (Strongest Basic)
0.42
PSA
82.25 Å2
Refractivity
79.7 m3·mol-1
Polarizability
28.63 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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