Geometry & MOs

Info

ID:	187789
PubChem CID:	77623409
Reduced:	N4O5C35H36 (1)
Stoich.:	A4B5C35D36 (1)
Weight, g/mol:	240.183778
ΔH_f, kcal/mol:	-46.32
Dipole, Da:	3.53
IP(EA), eV:	-8.48(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl)carbamic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=CC3=C(C=C2)C(=O)N=C4C=C(C=CC4=N3)CCOC5=CC=C(C=C5)N6CCOCC6)OCCCN

DOS

IR

Vibrations