Geometry & MOs

Info

ID:	232696
PubChem CID:	87576740
Reduced:	PN5F6O6C16H20 (1)
Stoich.:	AB5C6D6E16F20 (1)
Weight, g/mol:	391.218115
ΔH_f, kcal/mol:	-546.67
Dipole, Da:	9.16
IP(EA), eV:	-9.64(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-pyrrol-1-ylundecyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C1CN2C(CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N)N(N=C2C(F)(F)F)OP(=O)(O)O.O

DOS

IR

Vibrations