Metabolite 6,7-dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one

Name
6,7-dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one
Description
Not Available
Structure
Synonyms
Not Available
UNII
PIN0NPZ24B
CAS number
Not Available
Weight
Average: 272.087
Monoisotopic: 270.991531897
Chemical Formula
C10H7Cl2N3O2
InChI Key
KAXTUTDKZVOONF-UHFFFAOYSA-N
InChI
InChI=1S/C10H7Cl2N3O2/c11-5-1-2-6-4(7(5)12)3-15-9(17)8(16)14-10(15)13-6/h1-2,9,17H,3H2,(H,13,14,16)
IUPAC Name
6,7-dichloro-3-hydroxy-1H,2H,3H,5H-imidazo[2,1-b]quinazolin-2-one
SMILES
OC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0036-9240000000-1b013787489222fcce66
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-3de27328666db10df2ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-a2104771c92a200b2f9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-b88cf26e32ddc09811f1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-017i-2090000000-d5a9671bbcf7678b69e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052p-1950000000-0993e0a4734d5e94bff3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01qa-6390000000-ba005a710abedc79577a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.8593778
predicted
DarkChem Lite v0.1.0
[M-H]-149.95789
predicted
DeepCCS 1.0 (2019)
[M+H]+148.5233778
predicted
DarkChem Lite v0.1.0
[M+H]+152.31589
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.1748778
predicted
DarkChem Lite v0.1.0
[M+Na]+158.40904
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060793
ChemSpider
9754683
ChEBI
171706
Predicted Properties
PropertyValueSource
Water Solubility0.443 mg/mLALOGPS
logP1.27ALOGPS
logP1.66Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.77Chemaxon
pKa (Strongest Basic)1.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area64.93 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity64.45 m3·mol-1Chemaxon
Polarizability24.41 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon