N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE
Thuốc Gốc
Small Molecule
CTHH: C16H12F2INO4
PTK: 447.1721
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H12F2INO4
Phân tử khối
447.1721
Monoisotopic mass
446.977907707
InChI
InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)
InChI Key
InChIKey=YZQVXOZCPWWABX-UHFFFAOYSA-N
IUPAC Name
3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoic acid
Traditional IUPAC Name
3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoic acid
SMILES
OC(=O)CCNC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1
Độ hòa tan
3.31e-02 g/l
logP
3.97
logS
-4.1
pKa (strongest acidic)
3.04
pKa (Strongest Basic)
-1.5
PSA
86.63 Å2
Refractivity
91.73 m3·mol-1
Polarizability
35.74 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
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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