Geometry & MOs

Info

ID:	184553
PubChem CID:	77175143
Reduced:	SN2O4C19H26 (1)
Stoich.:	AB2C4D19E26 (1)
Weight, g/mol:	632.332233
ΔH_f, kcal/mol:	-174.21
Dipole, Da:	4.73
IP(EA), eV:	-8.99(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[6-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-cyclopropyl-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

Drug info:

PubChemData

Smile

CCCCOC(=O)C1C(C2CCC(CC2C(=O)N1)SC3=CC=NC=C3)O

DOS

IR

Vibrations