Metabolite BP2.951

Name
BP2.951
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 327.85
Monoisotopic: 327.1601214
Chemical Formula
C17H26ClNO3
InChI Key
SUEPYONCLOKZAK-UHFFFAOYSA-N
InChI
InChI=1S/C17H26ClNO3/c18-16-9-7-15(8-10-16)5-3-13-22-14-4-12-19-11-2-1-6-17(20)21/h7-10,19H,1-6,11-14H2,(H,20,21)
IUPAC Name
5-({3-[3-(4-chlorophenyl)propoxy]propyl}amino)pentanoic acid
SMILES
OC(=O)CCCCNCCCOCCCC1=CC=C(Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0928000000-4913090fd97540f9d7aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-0369000000-c92bfc2dea4dd4b0b867
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nor-2932000000-cf848b1cb55b0a4e601c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9234000000-81cb7295699f170e1844
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-3900000000-66eaf09b6565b4f66997
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-0904123fa2257e51727b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.16357
predicted
DeepCCS 1.0 (2019)
[M+H]+176.52158
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61473
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00326 mg/mLALOGPS
logP1.03ALOGPS
logP0.86Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)4.45Chemaxon
pKa (Strongest Basic)10.53Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.56 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity89.52 m3·mol-1Chemaxon
Polarizability37.95 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon