{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C21H16N4O5
PTK: 404.3755
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
404.3755
Monoisotopic mass
404.112069642
InChI
InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
InChI Key
InChIKey=BVBGZXXLVHYBKI-UHFFFAOYSA-N
IUPAC Name
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid
Traditional IUPAC Name
(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid
SMILES
NC1=CC=C2NC(=CC2=N1)C1=CC(CC(O)=O)=CC(=C1O)C1=CC=CC(=C1)[N+]([O-])=O
Độ hòa tan
1.85e-02 g/l
logP
1.62
logS
-4.3
pKa (strongest acidic)
3.79
pKa (Strongest Basic)
5.98
PSA
158.05 Å2
Refractivity
110.39 m3·mol-1
Polarizability
41.28 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
4
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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