[2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE
Thuốc Gốc
Small Molecule
CTHH: C18H16O4
PTK: 296.3172
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
296.3172
Monoisotopic mass
296.104859
InChI
InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+
InChI Key
InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N
IUPAC Name
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid
Traditional IUPAC Name
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid
SMILES
C[C@@]12OO[C@@](CCC(O)=O)(C3=CC=CC=C13)C1=C2C=CC=C1
Độ hòa tan
1.44e-02 g/l
logP
3.31
logS
-4.3
pKa (strongest acidic)
4.12
pKa (Strongest Basic)
-4.9
PSA
55.76 Å2
Refractivity
80.24 m3·mol-1
Polarizability
30.86 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
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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