(2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C13H16IO6P
PTK: 426.1408
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
426.1408
Monoisotopic mass
425.972918176
InChI
InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
InChI Key
InChIKey=PPTCQJLGUKWAEP-SNVBAGLBSA-N
IUPAC Name
(2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid
Traditional IUPAC Name
(2S)-2-{[hydroxy(4-iodophenyl)methylphosphoryl]methyl}pentanedioic acid
SMILES
[H][C@@](CCC(O)=O)(C[P@](O)(=O)CC1=CC=C(I)C=C1)C(O)=O
Độ hòa tan
8.27e-01 g/l
logP
1.61
logS
-2.7
pKa (strongest acidic)
1.82
PSA
111.9 Å2
Refractivity
85.13 m3·mol-1
Polarizability
34.13 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-3
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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