({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C18H13N3O4
PTK: 335.3135
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
335.3135
Monoisotopic mass
335.090605919
InChI
InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
InChI Key
InChIKey=BFQRPTKOSYMPOL-LALPNIDTSA-N
IUPAC Name
2-({[(3E)-2-(2-oxo-3,7-dihydro-2H-indol-3-ylidene)-3,7-dihydro-2H-indol-3-ylidene]amino}oxy)acetic acid
Traditional IUPAC Name
({[(3E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino}oxy)acetic acid
SMILES
OC(=O)CO\N=C1/C2=CC=CCC2=N/C/1=C1\C(=O)N=C2CC=CC=C12
Độ hòa tan
4.42e-02 g/l
logP
0.96
logS
-3.9
pKa (strongest acidic)
3.47
pKa (Strongest Basic)
1.97
PSA
100.68 Å2
Refractivity
94.04 m3·mol-1
Polarizability
34.43 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
7
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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