Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38711
Common Name:	Escitalopram
Systematic Name:	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
RefMet Name:	Escitalopram
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.1638 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H21FN2O
InChIKey:	WSEQXVZVJXJVFP-FQEVSTJZSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylbutylamines [C0000014]
ClassyFire direct parent:	Phenylbutylamines [C0000014]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CCC[C@]1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	311.42 Å3 molecule-1
Toplogical Polar Sufrace Area:	38.33 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	4.10
Molar Refractivity:	91.40
Fraction sp3 Carbons:	0.35
sp3 Carbons:	7

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y