Geometry & MOs

Info

ID:	62992
PubChem CID:	26737920
Reduced:	N4O5C26H26 (1)
Stoich.:	A4B5C26D26 (1)
Weight, g/mol:	367.128054
ΔH_f, kcal/mol:	-91.18
Dipole, Da:	7.91
IP(EA), eV:	-8.79(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-carbamoyl-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=C1C)C(=O)/C(=C/C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)/C#N)C

DOS

IR

Vibrations