Metabolite Estazolam

Name
Estazolam
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 294.738
Monoisotopic: 294.067224079
Chemical Formula
C16H11ClN4
InChI Key
CDCHDCWJMGXXRH-UHFFFAOYSA-N
InChI
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
IUPAC Name
12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene
SMILES
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-016r-2190000000-7bceaaf0dfe0270e210a
Mass Spectrum (Electron Ionization)MSsplash10-0a4u-4590000000-dbd088d66293b3b539c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-16e75d578f20a76b34f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-463e81c5324b33363826
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-16e75d578f20a76b34f4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-9d154acb0d52e13ad708
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0090000000-ba640717929e3ab20b92
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-f5df879a2dcb8461fabe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-16e75d578f20a76b34f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-463e81c5324b33363826
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-16e75d578f20a76b34f4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-9d154acb0d52e13ad708
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0090000000-ba640717929e3ab20b92
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-f5df879a2dcb8461fabe
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.4597181
predicted
DarkChem Lite v0.1.0
[M-H]-161.69096
predicted
DeepCCS 1.0 (2019)
[M-H]-168.4597181
predicted
DarkChem Lite v0.1.0
[M-H]-161.69096
predicted
DeepCCS 1.0 (2019)
[M+H]+169.1288181
predicted
DarkChem Lite v0.1.0
[M+H]+164.04898
predicted
DeepCCS 1.0 (2019)
[M+H]+169.1288181
predicted
DarkChem Lite v0.1.0
[M+H]+164.04898
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.9050181
predicted
DarkChem Lite v0.1.0
[M+Na]+170.14214
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.9050181
predicted
DarkChem Lite v0.1.0
[M+Na]+170.14214
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0015346
KEGG Compound
C06981
ChemSpider
3146
ChEBI
4858
ChEMBL
CHEMBL285674
ZINC
ZINC000000001370
PharmGKB
PA449502
Wikipedia
Estazolam
Predicted Properties
PropertyValueSource
Water Solubility0.0423 mg/mLALOGPS
logP1.72ALOGPS
logP2.9Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)18.3Chemaxon
pKa (Strongest Basic)4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area43.07 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity94.44 m3·mol-1Chemaxon
Polarizability29.83 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon