9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C17H11NO8
PTK: 357.2711
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
357.2711
Monoisotopic mass
357.048466333
InChI
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
InChI Key
InChIKey=UCLGCTLOEZZSLA-UHFFFAOYSA-N
IUPAC Name
5-hydroxy-6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid
Traditional IUPAC Name
5-hydroxy-6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid
SMILES
COC1=C(O)C=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O
Độ hòa tan
7.47e-02 g/l
logP
2.71
logS
-3.7
pKa (strongest acidic)
3.32
pKa (Strongest Basic)
-4.5
PSA
131.04 Å2
Refractivity
87.75 m3·mol-1
Polarizability
33.24 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
8
H Bond Donor Count
2
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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