Geometry & MOs

Info

ID:	302513
PubChem CID:	124362028
Reduced:	NO3C28H47 (1)
Stoich.:	AB3C28D47 (1)
Weight, g/mol:	430.192629
ΔH_f, kcal/mol:	-184.74
Dipole, Da:	7.81
IP(EA), eV:	-9.31(0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-1-[(2S)-butan-2-yl]sulfonyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

Drug info:

PubChemData

Smile

CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCC2=CCCCC2)O

DOS

IR

Vibrations