Coproporphyrin I Containing Co(Iii)
Thuốc Gốc
Small Molecule
CTHH: C36H36CoN4O8
PTK: 711.6262
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C36H36CoN4O8
Phân tử khối
711.6262
Monoisotopic mass
711.186514342
InChI
InChI=1S/C36H36N4O8.Co/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;+4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;
InChI Key
InChIKey=YMJSUHOSFAHJRH-MXOXSBADSA-N
IUPAC Name
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid
Traditional IUPAC Name
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid
SMILES
CC1=C(CCC(O)=O)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(C)C(CCC(O)=O)=C8C=C1N2[Co]6(N78)N34)C(CCC(O)=O)=C5C
Độ hòa tan
8.07e-01 g/l
logP
5.63
logS
-3
pKa (strongest acidic)
3.48
PSA
168.92 Å2
Refractivity
182.21 m3·mol-1
Polarizability
76.44 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
-4
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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