Geometry & MOs

Info

ID:	424675
PubChem CID:	135123577
Reduced:	SN6O6C40H46 (1)
Stoich.:	AB6C6D40E46 (1)
Weight, g/mol:	270.194343
ΔH_f, kcal/mol:	-128.56
Dipole, Da:	7.28
IP(EA), eV:	-8.43(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-ethyl-6,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)[C@@H](C)C(=O)N6[C@@H](COC6=O)CC7=CC=CC=C7)C

DOS

IR

Vibrations