Geometry & MOs

Info

ID:	433962
PubChem CID:	135174109
Reduced:	OSCl2N6H30C33 (1)
Stoich.:	ABC2D6E30F33 (1)
Weight, g/mol:	385.07897
ΔH_f, kcal/mol:	83.55
Dipole, Da:	3.71
IP(EA), eV:	-8.36(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(azetidin-3-ylmethylamino)methyl]phenoxy]methyl]-3-bromobenzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=C(S2)CN(C3)C(=O)CCl)C4=C(C(=CC=C4)NC5=NC=CC6=CC(=CN=C65)CN7CCCC7)Cl

DOS

IR

Vibrations