Geometry & MOs

Info

ID:	418191
PubChem CID:	135103793
Reduced:	N7O7C36H45 (1)
Stoich.:	A7B7C36D45 (1)
Weight, g/mol:	367.237211
ΔH_f, kcal/mol:	-220.36
Dipole, Da:	4.54
IP(EA), eV:	-9.62(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-ylmethyl)-N-[cyclopropyl-(2-methyl-1,2,4-triazol-3-yl)methyl]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)NC(=O)C2=C(ON=C2C3=CC=CC=C3)C)C)CC4=CC=CC=C4

DOS

IR

Vibrations