Geometry & MOs

Info

ID:	413189
PubChem CID:	135086135
Reduced:	SN2O5C19H22 (1)
Stoich.:	AB2C5D19E22 (1)
Weight, g/mol:	235.1361
ΔH_f, kcal/mol:	-75.28
Dipole, Da:	6.78
IP(EA), eV:	-8.78(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-but-3-ynylaniline

Drug info:

PubChemData

Smile

C/C=C(/CCCNS(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-])\C2=CC=C(C=C2)OC

DOS

IR

Vibrations