5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C20H16BrNO5S
PTK: 462.314
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
462.314
Monoisotopic mass
460.993255964
InChI
InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
InChI Key
InChIKey=XEQPGVUGYAUMSA-UHFFFAOYSA-N
IUPAC Name
5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
Traditional IUPAC Name
5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILES
OC(=O)COC1=C(SC(=C1Br)C1=CC=CC(NCC2=CC=CC=C2)=C1)C(O)=O
Độ hòa tan
8.68e-04 g/l
logP
3.62
logS
-5.7
pKa (strongest acidic)
2.93
pKa (Strongest Basic)
3.58
PSA
95.86 Å2
Refractivity
110.1 m3·mol-1
Polarizability
42.94 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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