Geometry & MOs

Info

ID:	433959
PubChem CID:	135174106
Reduced:	BrClN2O2C16H18 (1)
Stoich.:	ABC2D2E16F18 (1)
Weight, g/mol:	394.111791
ΔH_f, kcal/mol:	-7.56
Dipole, Da:	2.57
IP(EA), eV:	-9.1(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azetidin-3-yl)-N-[[4-[(2-chloro-4-methylsulfonylphenyl)methoxy]phenyl]methyl]methanamine

Drug info:

PubChemData

Smile

C1C(CN1)CNCC2=CC=C(O2)COC3=C(C=C(C=C3)Cl)Br

DOS

IR

Vibrations