Geometry & MOs

Info

ID:	233082
PubChem CID:	87692393
Reduced:	SF9O12N21C69H88 (1)
Stoich.:	AB9C12D21E69F88 (1)
Weight, g/mol:	152.094963
ΔH_f, kcal/mol:	-618.08
Dipole, Da:	19.06
IP(EA), eV:	-8.76(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-butyl-4H-imidazole-5-carbaldehyde

Drug info:

Smile

CC(=O)NC1CN(C1)C2CCC(CC2)CNC3=NC(=NC=C3[N+](=O)[O-])NCC4=CC=CC=C4OC(F)(F)F.CS(=O)(=O)NC1CN(C1)C2CCC(CC2)CNC3=NC(=NC=C3[N+](=O)[O-])NCC4=CC=CC=C4OC(F)(F)F.C1CC(CCC1CC2=C(C(=NC(=N2)NCC3=CC=CC=C3OC(F)(F)F)N)[N+](=O)[O-])N4CC(C4)N

DOS

IR

Vibrations