Geometry & MOs

Info

ID:	305017
PubChem CID:	124766431
Reduced:	NO3H31C33 (1)
Stoich.:	AB3C31D33 (1)
Weight, g/mol:	459.08453
ΔH_f, kcal/mol:	-11.0
Dipole, Da:	2.28
IP(EA), eV:	-9.19(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,2S,6S)-3-acetyl-4-(4-bromoanilino)-2-(3-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone

Drug info:

PubChemData

Smile

CC[C@]12[C@@H]3[C@H](C(=O)N(C3=O)C4=CC=CC(=C4C)C)[C@](C1=O)(C(=C2C5=CC=CC=C5)C6=CC=CC=C6)CC

DOS

IR

Vibrations