Geometry & MOs

Info

ID:	224386
PubChem CID:	85342351
Reduced:	S2N3O4C17H21 (1)
Stoich.:	A2B3C4D17E21 (1)
Weight, g/mol:	396.16066
ΔH_f, kcal/mol:	-107.3
Dipole, Da:	5.94
IP(EA), eV:	-8.84(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 10-(benzenesulfonyl)-5-hydroxy-2,8-dimethyl-7-oxodec-8-enoate

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1SC3=NC(=CS3)C4CCCN4)C(=O)O)C(C)O

DOS

IR

Vibrations