Metabolite BIA 9-1103

Name
BIA 9-1103
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
WD9VN5432E
CAS number
Not Available
Weight
Average: 493.22
Monoisotopic: 491.9545545
Chemical Formula
C15H10Cl2N4O9S
InChI Key
AMFNGRLQRNCIRR-UHFFFAOYSA-N
InChI
InChI=1S/C15H10Cl2N4O9S/c1-5-10(13(17)20(23)6(2)11(5)16)14-18-15(29-19-14)7-3-8(21(24)25)12(22)9(4-7)30-31(26,27)28/h3-4,22H,1-2H3,(H,26,27,28)
IUPAC Name
{5-[3-(2,5-dichloro-4,6-dimethyl-1-oxo-1lambda5-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-2-hydroxy-3-nitrophenyl}oxidanesulfonic acid
SMILES
CC1=C(C2=NOC(=N2)C2=CC(=C(O)C(OS(O)(=O)=O)=C2)N(=O)=O)C(Cl)=N(=O)C(C)=C1Cl
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.22304
predicted
DeepCCS 1.0 (2019)
[M+H]+197.6186
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.53111
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP1.28Chemaxon
pKa (Strongest Acidic)-3Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area194.03 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity129.74 m3·mol-1Chemaxon
Polarizability42.5 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon