Geometry & MOs

Info

ID:	425023
PubChem CID:	135124891
Reduced:	S2N4O5C30H36 (1)
Stoich.:	A2B4C5D30E36 (1)
Weight, g/mol:	256.178693
ΔH_f, kcal/mol:	-120.68
Dipole, Da:	7.91
IP(EA), eV:	-9.01(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4,6,6-trimethyl-3-oxo-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)C

DOS

IR

Vibrations