(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
Thuốc Gốc
Small Molecule
CTHH: C16H19O7PS
PTK: 386.357
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H19O7PS
Phân tử khối
386.357
Monoisotopic mass
386.058910164
InChI
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
InChI Key
InChIKey=RCGCZPXSRLLKCK-MRXNPFEDSA-N
IUPAC Name
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
Traditional IUPAC Name
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
SMILES
[H][C@@](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)(P(O)(O)=O)S(O)(=O)=O
Độ hòa tan
5.35e-01 g/l
logP
2.27
logS
-2.9
pKa (strongest acidic)
-1.1
pKa (Strongest Basic)
-8.7
PSA
121.13 Å2
Refractivity
92.11 m3·mol-1
Polarizability
35.9 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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