4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C13H9BrO6S
PTK: 373.176
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
373.176
Monoisotopic mass
371.930321357
InChI
InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)
InChI Key
InChIKey=QZWUMLLRAVGBHC-UHFFFAOYSA-N
IUPAC Name
4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
Traditional IUPAC Name
4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
SMILES
OC(=O)COC1=C(SC(=C1Br)C1=CC=C(O)C=C1)C(O)=O
Độ hòa tan
1.24e-02 g/l
logP
2.97
logS
-4.5
pKa (strongest acidic)
2.98
pKa (Strongest Basic)
-5
PSA
104.06 Å2
Refractivity
77.28 m3·mol-1
Polarizability
31.15 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-2
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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