Geometry & MOs

Info

ID:	224861
PubChem CID:	85502550
Reduced:	ClSO2N3H12C16 (1)
Stoich.:	ABC2D3E12F16 (1)
Weight, g/mol:	380.163711
ΔH_f, kcal/mol:	16.11
Dipole, Da:	2.45
IP(EA), eV:	-9.02(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-benzylpyrazol-4-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CN2C=CSC2=NC(=O)C3C=CC=NC3=O)Cl

DOS

IR

Vibrations