Geometry & MOs

Info

ID:	444722
PubChem CID:	135263375
Reduced:	ClN2O2C13H19 (1)
Stoich.:	AB2C2D13E19 (1)
Weight, g/mol:	556.316189
ΔH_f, kcal/mol:	-31.95
Dipole, Da:	23.88
IP(EA), eV:	-6.84(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]cyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

COC(=O)CC1=CC=C(C=C1)N2CC[NH2+]CC2.[Cl-]

DOS

IR

Vibrations