Metabolite BIA 9-1100

Name
BIA 9-1100
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 427.19
Monoisotopic: 426.0133895
Chemical Formula
C16H12Cl2N4O6
InChI Key
RSMHBWYLOKTIMG-UHFFFAOYSA-N
InChI
InChI=1S/C16H12Cl2N4O6/c1-6-11(14(18)21(24)7(2)12(6)17)15-19-16(28-20-15)8-4-9(22(25)26)13(23)10(5-8)27-3/h4-5,23H,1-3H3
IUPAC Name
2,5-dichloro-3-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,6-dimethyl-1lambda5-pyridin-1-one
SMILES
COC1=CC(=CC(=C1O)N(=O)=O)C1=NC(=NO1)C1=C(C)C(Cl)=C(C)N(=O)=C1Cl
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.54803
predicted
DeepCCS 1.0 (2019)
[M+H]+190.94362
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.85898
predicted
DeepCCS 1.0 (2019)
ChemSpider
58798492
ZINC
ZINC000504786956
Predicted Properties
PropertyValueSource
logP3.6Chemaxon
pKa (Strongest Acidic)6.05Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area139.66 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity124.23 m3·mol-1Chemaxon
Polarizability39.28 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon