Geometry & MOs

Info

ID:	421332
PubChem CID:	135115793
Reduced:	SO6N9C39H45 (1)
Stoich.:	AB6C9D39E45 (1)
Weight, g/mol:	337.182398
ΔH_f, kcal/mol:	-138.82
Dipole, Da:	9.44
IP(EA), eV:	-8.34(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-oxobutanamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)C5=CC=CC=C5C#N)C

DOS

IR

Vibrations