Clorocruoro Hem
Thuốc Gốc
Small Molecule
CTHH: C33H30FeN4O5
PTK: 618.46
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H30FeN4O5
Phân tử khối
618.46
Monoisotopic mass
618.156562223
InChI
InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15H,1,7-10H2,2-5H3,(H4,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-11-,25-11-,26-13-,27-12-,28-12-,29-14-,30-14-,31-13-;
InChI Key
InChIKey=DQEQQOZHKXGGJW-HLHPXMICSA-L
IUPAC Name
iron(2+) ion 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide
Traditional IUPAC Name
iron ion(2+) 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide
SMILES
[Fe++].CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C=C)C(C)=C([N-]4)/C=C4\N=C(\C=C\1/[N-]\2)C(C)=C4C=O)/C(C)=C3CCC(O)=O
Độ hòa tan
2.66e-02 g/l
logP
5.9
logS
-4.4
pKa (strongest acidic)
4.02
pKa (Strongest Basic)
4.91
PSA
143.23 Å2
Refractivity
161.93 m3·mol-1
Polarizability
63.86 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
9
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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