Geometry & MOs

Info

ID:	62981
PubChem CID:	26737881
Reduced:	N2O2H10C11 (2)
Stoich.:	A2B2C10D11 (2)
Weight, g/mol:	428.184841
ΔH_f, kcal/mol:	-16.27
Dipole, Da:	7.29
IP(EA), eV:	-8.92(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)NCC4=CC=CO4

DOS

IR

Vibrations