Metabolite BIA 9-1079

Name
BIA 9-1079
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
JFX7D7PHA2
CAS number
Not Available
Weight
Average: 397.17
Monoisotopic: 396.0028248
Chemical Formula
C15H10Cl2N4O5
InChI Key
QJOAGGIONCIMFQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H10Cl2N4O5/c1-5-10(13(17)18-6(2)11(5)16)14-19-15(26-20-14)7-3-8(21(24)25)12(23)9(22)4-7/h3-4,22-23H,1-2H3
IUPAC Name
5-[3-(2,5-dichloro-4,6-dimethylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILES
CC1=C(Cl)C(C)=C(C2=NOC(=N2)C2=CC(=C(O)C(O)=C2)N(=O)=O)C(Cl)=N1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.77408
predicted
DeepCCS 1.0 (2019)
[M+H]+186.13206
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.54396
predicted
DeepCCS 1.0 (2019)
ChemSpider
58798348
ZINC
ZINC000114053603
Predicted Properties
PropertyValueSource
logP4.49Chemaxon
pKa (Strongest Acidic)5.71Chemaxon
pKa (Strongest Basic)1.29Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area138.09 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity116.62 m3·mol-1Chemaxon
Polarizability36.47 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon