5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine
Thuốc Gốc
Small Molecule
CTHH: C44H34N4O12S4
PTK: 939.01
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C44H34N4O12S4
Phân tử khối
939.01
Monoisotopic mass
938.107801566
InChI
InChI=1S/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46,49-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChI Key
InChIKey=FXBCJEYSACDHKQ-LWQDQPMZSA-J
IUPAC Name
dihydroxy({4-[7,12,17-tris({4-[dihydroxy(oxido)-λ⁴-sulfanyl]phenyl})-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-2-yl]phenyl})-λ⁴-sulfanolate
Traditional IUPAC Name
dihydroxy({4-[7,12,17-tris({4-[dihydroxy(oxido)-λ⁴-sulfanyl]phenyl})-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-2-yl]phenyl})-λ⁴-sulfanolate
SMILES
[H]OS([O-])(O[H])C1=C([H])C([H])=C(C([H])=C1[H])C1=C2/N=C(C([H])=C2[H])/C(=C2\N([H])\C(\C([H])=C2[H])=C(/C2=C([H])C([H])=C(N2[H])/C(=C2\N=C\1C([H])=C2[H])C1=C([H])C([H])=C(C([H])=C1[H])S([O-])(O[H])O[H])C1=C([H])C([H])=C(C([H])=C1[H])S([O-])(O[H])O[H])/C1=C([H])C([H])=C(C([H])=C1[H])S([O-])(O[H])O[H]
Độ hòa tan
7.23e-03 g/l
logP
7.26
logS
-5.1
pKa (strongest acidic)
14.35
pKa (Strongest Basic)
4.75
PSA
311.44 Å2
Refractivity
239.98 m3·mol-1
Polarizability
101.1 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
10
Physiological Charge
0
Number of Rings
9
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
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