Geometry & MOs

Info

ID:	304272
PubChem CID:	124500449
Reduced:	NSO2C11H13 (1)
Stoich.:	ABC2D11E13 (1)
Weight, g/mol:	236.141244
ΔH_f, kcal/mol:	-64.86
Dipole, Da:	5.18
IP(EA), eV:	-9.33(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[(1S)-1-methoxybutyl]phenyl]acetate

Drug info:

PubChemData

Smile

C1CCS[C@](C1)(C2=CC=CC=N2)C(=O)O

DOS

IR

Vibrations