Geometry & MOs

Info

ID:	204710
PubChem CID:	79999131
Reduced:	BrNSC17H24 (1)
Stoich.:	ABCD17E24 (1)
Weight, g/mol:	301.077265
ΔH_f, kcal/mol:	-12.71
Dipole, Da:	2.23
IP(EA), eV:	-8.89(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[5-(benzylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC12CC3CC(C1)(CC(C3)(C2)NCC4=C(C=CS4)Br)C

DOS

IR

Vibrations