Geometry & MOs

Info

ID:	63002
PubChem CID:	26737943
Reduced:	SO3N4H24C25 (1)
Stoich.:	AB3C4D24E25 (1)
Weight, g/mol:	378.115047
ΔH_f, kcal/mol:	-2.71
Dipole, Da:	2.6
IP(EA), eV:	-8.64(-1.21)
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-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C(=O)/C(=C\C3=CN(N=C3C4=CC5=C(C=C4)OCCCO5)C)/NC2=S)C

DOS

IR

Vibrations