2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CA
Thuốc Gốc
Small Molecule
CTHH: C20H10F7NO4
PTK: 461.2865
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
461.2865
Monoisotopic mass
461.049805248
InChI
InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
InChI Key
InChIKey=ULMUPVXFUDHRGH-UHFFFAOYSA-N
IUPAC Name
2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid
Traditional IUPAC Name
2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid
SMILES
OC(=O)C1=C(C=CC1)C(=O)NC1=C(F)C(F)=C(C(F)=C1F)C1=CC(OC(F)(F)F)=CC=C1
Độ hòa tan
1.43e-02 g/l
logP
5.45
logS
-4.5
pKa (strongest acidic)
2.56
pKa (Strongest Basic)
-1.6
PSA
75.63 Å2
Refractivity
94.59 m3·mol-1
Polarizability
36.66 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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