Metabolite M8

Name
M8
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 315.45
Monoisotopic: 315.152560963
Chemical Formula
C18H23N2OS
InChI Key
GZGSAICCNTYGOF-UHFFFAOYSA-O
InChI
InChI=1S/C18H22N2OS/c1-13-3-6-17(14(2)11-13)22-18-12-15(21)4-5-16(18)20-9-7-19-8-10-20/h3-6,11-12,19,21H,7-10H2,1-2H3/p+1
IUPAC Name
4-{2-[(2,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}piperazin-1-ium
SMILES
CC1=CC(C)=C(SC2=CC(O)=CC=C2N2CC[NH2+]CC2)C=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-171.72606
predicted
DeepCCS 1.0 (2019)
[M+H]+174.08405
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.44714
predicted
DeepCCS 1.0 (2019)
Wikipedia
M8
Predicted Properties
PropertyValueSource
Water Solubility0.00102 mg/mLALOGPS
logP1.58ALOGPS
logP4.18Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)10.03Chemaxon
pKa (Strongest Basic)8.83Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.08 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity107.4 m3·mol-1Chemaxon
Polarizability36.29 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon