3-(4-Carbamoyl-1-Carboxy-2-Methylsulfonyl-Buta-1,3-Dienylamino)-Indolizine-2-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C16H14N3O6S
PTK: 376.364
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H14N3O6S
Phân tử khối
376.364
Monoisotopic mass
376.060330885
InChI
InChI=1S/C16H14N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10-
InChI Key
InChIKey=ZEZKZXSNVZLMTH-IBXIYJDRSA-N
IUPAC Name
(2Z)-2-[(1E)-2-carbamoyleth-1-en-1-yl]-3-carboxy-3-[(2-formylindolizin-3-yl)amino]prop-2-ene-1-sulfonyl
Traditional IUPAC Name
(2Z)-2-[(1E)-2-carbamoyleth-1-en-1-yl]-3-carboxy-3-[(2-formylindolizin-3-yl)amino]prop-2-ene-1-sulfonyl
SMILES
NC(=O)\C=C\C(\C[S](=O)=O)=C(\NC1=C(C=O)C=C2C=CC=CN12)C(O)=O
Độ hòa tan
9.06e-03 g/l
logP
-0.51
logS
-4.6
pKa (strongest acidic)
3.74
pKa (Strongest Basic)
1.52
PSA
148.04 Å2
Refractivity
96.93 m3·mol-1
Polarizability
34.94 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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