1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone
Thuốc Gốc
Small Molecule
CTHH: C12H8ClN5O2
PTK: 289.677
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
289.677
Monoisotopic mass
289.036652232
InChI
InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4+
InChI Key
InChIKey=LKVXXMOMTRBUQI-NYYWCZLTSA-N
IUPAC Name
(2E)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one
Traditional IUPAC Name
(2E)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one
SMILES
O\C(=C\C(=O)C1=CNC2=CC=C(Cl)C=C12)C1=NNN=N1
Độ hòa tan
2.26e-01 g/l
logP
1.88
logS
-3.1
pKa (strongest acidic)
6.68
pKa (Strongest Basic)
-2.2
PSA
107.55 Å2
Refractivity
76.27 m3·mol-1
Polarizability
27.13 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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