Geometry & MOs

Info

ID:	192497
PubChem CID:	78276358
Reduced:	SN3O5C23H29 (1)
Stoich.:	AB3C5D23E29 (1)
Weight, g/mol:	447.135173
ΔH_f, kcal/mol:	-146.11
Dipole, Da:	5.91
IP(EA), eV:	-9.42(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-[3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyloxymethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CC1(CC2CC(C1)(CN2S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)C(C#N)C(=C)N)C)C

DOS

IR

Vibrations