Geometry & MOs

Info

ID:	62987
PubChem CID:	26737899
Reduced:	S2N3O3H21C24 (1)
Stoich.:	A2B3C3D21E24 (1)
Weight, g/mol:	424.153541
ΔH_f, kcal/mol:	13.82
Dipole, Da:	2.69
IP(EA), eV:	-8.56(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)/C(=C\C3=CN(N=C3C4=CC5=C(C=C4)OCCCO5)C)/SC2=S

DOS

IR

Vibrations