Geometry & MOs

Info

ID:	379754
PubChem CID:	134464774
Reduced:	SF2N3O8H25C29 (1)
Stoich.:	AB2C3D8E25F29 (1)
Weight, g/mol:	232.14633
ΔH_f, kcal/mol:	-268.11
Dipole, Da:	6.95
IP(EA), eV:	-8.78(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-tert-butylphenyl)ethyl prop-2-enoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC)OC(=O)OC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F

DOS

IR

Vibrations