Tìm theo
2-(3,4-Dihydroxyphenyl)Acetic Acid
Thuốc Gốc
Small Molecule
CAS: 102-32-9
CTHH: C8H8O4
PTK: 168.1467
A deaminated metabolite of levodopa. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C8H8O4
Phân tử khối
168.1467
Monoisotopic mass
168.042258744
InChI
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChI Key
InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N
IUPAC Name
2-(3,4-dihydroxyphenyl)acetic acid
Traditional IUPAC Name
dopac
SMILES
OC(=O)CC1=CC(O)=C(O)C=C1
Độ tan chảy
128.5 °C
Độ hòa tan
7.23e+00 g/l
logP
0.98
logS
-1.4
pKa (strongest acidic)
3.61
pKa (Strongest Basic)
-6.3
PSA
77.76 Å2
Refractivity
41.33 m3·mol-1
Polarizability
15.71 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
pKa
4.25 (at 30 °C)
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01702
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=547
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507886
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C01161
ChemSpider
http://www.chemspider.com/Chemical-Structure.532.html
... loading
... loading