{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C18H11F3N2O2S
PTK: 376.352
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
376.352
Monoisotopic mass
376.049332911
InChI
InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
InChI Key
InChIKey=KYHVTMFADJNSGS-UHFFFAOYSA-N
IUPAC Name
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
Traditional IUPAC Name
{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl}acetic acid
SMILES
OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=C1C=CC=C2
Độ hòa tan
1.10e-02 g/l
logP
4.3
logS
-4.5
pKa (strongest acidic)
4.22
pKa (Strongest Basic)
1.45
PSA
55.12 Å2
Refractivity
89.01 m3·mol-1
Polarizability
33.81 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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