Geometry & MOs

Info

ID:	414777
PubChem CID:	135087740
Reduced:	N3O3C26H29 (1)
Stoich.:	A3B3C26D29 (1)
Weight, g/mol:	396.128983
ΔH_f, kcal/mol:	-53.28
Dipole, Da:	4.11
IP(EA), eV:	-8.52(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C=C2C(=O)N3CCC[C@@]4(C3)CCC[C@H]4O)C5=CC=CC=C5

DOS

IR

Vibrations