Geometry & MOs

Info

ID:	388433
PubChem CID:	134989151
Reduced:	CoN16H24C56 (1)
Stoich.:	AB16C24D56 (1)
Weight, g/mol:	175.110947
ΔH_f, kcal/mol:	819.5
Dipole, Da:	8.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 7.306637
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarbonitrile

Drug info:

Smile

C1=CC=C2C=C3C(=CC2=C1)N=C4C(=N3)C5=NC6=NC(=NC7=C8C(=C([N-]7)N=C9C1=NC2=CC3=CC=CC=C3C=C2N=C1C(=N9)N=C4[N-]5)N=C1C=C2C=CC=CC2=CC1=N8)C1=NC2=CC3=CC=CC=C3C=C2N=C16.[Co+2]

DOS

IR

Vibrations