Geometry & MOs

Info

ID:	372424
PubChem CID:	131297461
Reduced:	BrN2O2C11H17 (1)
Stoich.:	AB2C2D11E17 (1)
Weight, g/mol:	303.98657
ΔH_f, kcal/mol:	-93.88
Dipole, Da:	3.26
IP(EA), eV:	-8.56(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(3-bromopropyl)-4-(chloromethyl)benzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Br)N)[C@@H]([C@@](C)(CO)O)N

DOS

IR

Vibrations