Geometry & MOs

Info

ID:	448607
PubChem CID:	135292189
Reduced:	NC9H11 (4)
Stoich.:	AB9C11 (4)
Weight, g/mol:	445.247775
ΔH_f, kcal/mol:	145.89
Dipole, Da:	2.53
IP(EA), eV:	-7.87(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-cyclopropyl-5-(2-ethenylpyridin-4-yl)-2-[4-(3-hydroxypropanoyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCC=C(C1CC1)N2CCN(CC2C3CC3)C4=NC(=C(C=C4CC)C5=CC6=C(C=C5)C=CC(=CN6)C=C)C7CC7

DOS

IR

Vibrations