Geometry & MOs

Info

ID:	195175
PubChem CID:	78650198
Reduced:	ClN2O4C22H23 (1)
Stoich.:	AB2C4D22E23 (1)
Weight, g/mol:	352.164774
ΔH_f, kcal/mol:	-86.72
Dipole, Da:	4.42
IP(EA), eV:	-8.51(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(dimethylamino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C=C(C#N)C(=O)NC2=C(C=C(C(=C2)C)Cl)OC)OC

DOS

IR

Vibrations