Tìm theo
Mdl-29951
Thuốc Gốc
Small Molecule
CAS: 101861-63-6
CTHH: C12H9Cl2NO4
PTK: 302.11
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H9Cl2NO4
Phân tử khối
302.11
Monoisotopic mass
300.990863195
InChI
InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
InChI Key
InChIKey=KNBSYZNKEAWABY-UHFFFAOYSA-N
IUPAC Name
3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
Traditional IUPAC Name
3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
SMILES
OC(=O)CCC1=C(NC2=C1C(Cl)=CC(Cl)=C2)C(O)=O
Độ hòa tan
4.24e-02 g/l
logP
2.94
logS
-3.9
pKa (strongest acidic)
3.37
PSA
90.39 Å2
Refractivity
69.8 m3·mol-1
Polarizability
27.62 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
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
http://www.drugbank.ca/drugs/DB04175
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=446916
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46509090
ChemSpider
http://www.chemspider.com/Chemical-Structure.394150.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50004960
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