Geometry & MOs

Info

ID:	184822
PubChem CID:	77214194
Reduced:	SCl2N5O5C32H47 (1)
Stoich.:	AB2C5D5E32F47 (1)
Weight, g/mol:	413.231456
ΔH_f, kcal/mol:	-243.46
Dipole, Da:	6.29
IP(EA), eV:	-9.06(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 9-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diazatricyclo[4.4.0.02,4]decane-8-carboxylate

Drug info:

PubChemData

Smile

CCOC1CC2CN(C(CN2C1)C3=NC(=CS3)C(=O)C4=CC=C(C=C4)OC)C(=O)C(C5CCCCC5)NC(=O)C(C)NC.Cl.Cl

DOS

IR

Vibrations