Geometry & MOs

Info

ID:	62997
PubChem CID:	26737927
Reduced:	O3N4C26H26 (1)
Stoich.:	A3B4C26D26 (1)
Weight, g/mol:	469.21139
ΔH_f, kcal/mol:	19.82
Dipole, Da:	2.78
IP(EA), eV:	-8.61(-0.67)
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-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CC=C)C)C(=O)/C(=C/C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)/C#N

DOS

IR

Vibrations