Geometry & MOs

Info

ID:	284994
PubChem CID:	104088806
Reduced:	BOSF3C8H9 (1)
Stoich.:	ABCD3E8F9 (1)
Weight, g/mol:	261.172879
ΔH_f, kcal/mol:	-273.98
Dipole, Da:	7.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.943158
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-methoxy-2-pent-4-ynoxyphenyl)methyl]propan-1-amine

Drug info:

PubChemData

Smile

[B-](CSC1=CC=C(C=C1)CO)(F)(F)F

DOS

IR

Vibrations