Geometry & MOs

Info

ID:	433976
PubChem CID:	135174126
Reduced:	BrClON2C21H26 (1)
Stoich.:	ABCD2E21F26 (1)
Weight, g/mol:	442.01174
ΔH_f, kcal/mol:	-11.99
Dipole, Da:	1.27
IP(EA), eV:	-8.88(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azetidin-3-yl)-N-[[4-[(2-bromo-4-chlorophenyl)methylsulfonyl]phenyl]methyl]methanamine

Drug info:

PubChemData

Smile

C1CNCC1CNCCCC2=CC=C(C=C2)OCC3=C(C=C(C=C3)Cl)Br

DOS

IR

Vibrations