Metabolite 5-Hydroxyviloxazine

Name
5-Hydroxyviloxazine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
3KT6SV7DTM
CAS number
Not Available
Weight
Average: 253.298
Monoisotopic: 253.131408096
Chemical Formula
C13H19NO4
InChI Key
FEYUBZHHEOUPRV-UHFFFAOYSA-N
InChI
InChI=1S/C13H19NO4/c1-2-16-12-4-3-10(15)7-13(12)18-9-11-8-14-5-6-17-11/h3-4,7,11,14-15H,2,5-6,8-9H2,1H3
IUPAC Name
4-ethoxy-3-[(morpholin-2-yl)methoxy]phenol
SMILES
CCOC1=CC=C(O)C=C1OCC1CNCCO1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0290000000-116c5a378e80de07a7d6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fi1-2940000000-516114cc778142f5e6ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-4940000000-4ed45904d2ba20ca0871
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-5930000000-9a20ac01dfc5e08be022
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kor-0900000000-81f71c596d9a5bf88e19
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i0-2900000000-f580313c6fd10593e614
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-153.20212
predicted
DeepCCS 1.0 (2019)
[M+H]+155.56013
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.43019
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.66 mg/mLALOGPS
logP0.93ALOGPS
logP1.08Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)9.93Chemaxon
pKa (Strongest Basic)8.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area59.95 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity67.18 m3·mol-1Chemaxon
Polarizability27.33 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon