methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
Thuốc Gốc
Small Molecule
CTHH: C16H16O6
PTK: 304.2946
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
304.2946
Monoisotopic mass
304.094688244
InChI
InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
InChI Key
InChIKey=BLXSEOJIXHWXQJ-UHFFFAOYSA-N
IUPAC Name
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
Traditional IUPAC Name
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
SMILES
COC(=O)C1=C(C)C=C(OC2=C(O)C(O)=CC(C)=C2)C=C1O
Độ hòa tan
5.15e-02 g/l
logP
4.24
logS
-3.8
pKa (strongest acidic)
8.79
pKa (Strongest Basic)
-4.4
PSA
96.22 Å2
Refractivity
80.35 m3·mol-1
Polarizability
30.84 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
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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