Geometry & MOs

Info

ID:	397980
PubChem CID:	135031258
Reduced:	N4C20H21 (1)
Stoich.:	A4B20C21 (1)
Weight, g/mol:	291.162314
ΔH_f, kcal/mol:	94.15
Dipole, Da:	3.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.155427
Charge, e:	0

Chem-info

IUPAC name:

(4R,5S)-4-anilino-5-(4-propan-2-ylphenyl)cyclopent-2-en-1-one

Drug info:

PubChemData

Smile

C1C(NCC([NH2+]1)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations