Geometry & MOs

Info

ID:	62989
PubChem CID:	26737906
Reduced:	O3N4C26H26 (1)
Stoich.:	A3B4C26D26 (1)
Weight, g/mol:	438.169191
ΔH_f, kcal/mol:	-9.13
Dipole, Da:	0.8
IP(EA), eV:	-8.72(-1.02)
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-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)NC(=O)/C(=C/C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)/C#N)C

DOS

IR

Vibrations