Geometry & MOs

Info

ID:	30736
PubChem CID:	841781
Reduced:	BrNSO2C14H22 (1)
Stoich.:	ABCD2E14F22 (1)
Weight, g/mol:	250.050905
ΔH_f, kcal/mol:	-84.46
Dipole, Da:	4.85
IP(EA), eV:	-9.33(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(3-chloroanilino)-2-cyanoprop-2-enoate

Drug info:

PubChemData

Smile

CC[C@@H](C)N([C@H](C)CC)S(=O)(=O)C1=CC=C(C=C1)Br

DOS

IR

Vibrations