Geometry & MOs

Info

ID:	62891
PubChem CID:	26737471
Reduced:	O2N7C25H32 (1)
Stoich.:	A2B7C25D32 (1)
Weight, g/mol:	455.253255
ΔH_f, kcal/mol:	53.42
Dipole, Da:	2.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753458
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2,4-dimethyl-5-[[3-(4-phenylpiperazin-1-yl)propanoylamino]carbamoyl]-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2N=C(C(=N2)C(=O)NNC(=O)CC[NH+]3CCN(CC3)C4=CC=CC=C4)C)C

DOS

IR

Vibrations