Verdoheme
Thuốc Gốc
Small Molecule
CTHH: C30H29FeN4O3
PTK: 549.421
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H29FeN4O3
Phân tử khối
549.421
Monoisotopic mass
549.158907947
InChI
InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1
InChI Key
InChIKey=QNHRNHLUNLNYAK-UHFFFAOYSA-M
IUPAC Name
iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide
Traditional IUPAC Name
iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide
SMILES
[Fe+4].CC(=C)\C1=N\C=C/C2=C(CCC(O)=O)C(C)=C([N-]2)\C=C2/N=C(/[O+]=C3\[N-]\C(=C/1)C(C)=C3C=C)C(C)=C2C=C
Độ hòa tan
1.22e-03 g/l
logP
7.26
logS
-5.8
pKa (strongest acidic)
3.76
pKa (Strongest Basic)
4.58
PSA
102 Å2
Refractivity
149.89 m3·mol-1
Polarizability
57.22 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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