Geometry & MOs

Info

ID:	62993
PubChem CID:	26737922
Reduced:	O4N5H17C18 (1)
Stoich.:	A4B5C17D18 (1)
Weight, g/mol:	454.146347
ΔH_f, kcal/mol:	-46.52
Dipole, Da:	6.97
IP(EA), eV:	-8.82(-1.28)
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-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)NC(=O)N

DOS

IR

Vibrations