Geometry & MOs

Info

ID:	151574
PubChem CID:	53837808
Reduced:	ON4C26H35 (1)
Stoich.:	AB4C26D35 (1)
Weight, g/mol:	375.120148
ΔH_f, kcal/mol:	59.34
Dipole, Da:	4.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780847
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3-chloro-5-fluorophenyl)propan-2-yl]-3-(2-fluorophenyl)-4,5-dimethylpyrrol-2-ol

Drug info:

PubChemData

Smile

CC1CC2=C(C(=O)C1)C(N[N+]2(C3=CC=CC=N3)C4=CC=CC=N4)(C(C)(C)C)C(C)(C)C

DOS

IR

Vibrations