Metabolite BIA 9-1101

Name
BIA 9-1101
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 411.2
Monoisotopic: 410.0184749
Chemical Formula
C16H12Cl2N4O5
InChI Key
AGMWEOLWLPKJFM-UHFFFAOYSA-N
InChI
InChI=1S/C16H12Cl2N4O5/c1-6-11(14(18)19-7(2)12(6)17)15-20-16(27-21-15)8-4-9(22(24)25)13(23)10(5-8)26-3/h4-5,23H,1-3H3
IUPAC Name
4-[3-(2,5-dichloro-4,6-dimethylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenol
SMILES
COC1=CC(=CC(=C1O)N(=O)=O)C1=NC(=NO1)C1=C(C)C(Cl)=C(C)N=C1Cl
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.20207
predicted
DeepCCS 1.0 (2019)
[M+H]+188.59764
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.93022
predicted
DeepCCS 1.0 (2019)
ChemSpider
58798366
ZINC
ZINC000504753014
Predicted Properties
PropertyValueSource
logP4.57Chemaxon
pKa (Strongest Acidic)6.05Chemaxon
pKa (Strongest Basic)1.29Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area127.09 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity121.1 m3·mol-1Chemaxon
Polarizability38.46 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon