Geometry & MOs

Info

ID:	84213
PubChem CID:	49865046
Reduced:	O4N5H21C24 (1)
Stoich.:	A4B5C21D24 (1)
Weight, g/mol:	380.212473
ΔH_f, kcal/mol:	-72.38
Dipole, Da:	6.9
IP(EA), eV:	-9.04(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-methyl-1,4-diazepane

Drug info:

PubChemData

Smile

COC1=CC2=C(CN(C2=O)C[C@@]3(C(=O)NC(=O)N3)C4=CC=C(C=C4)C5=CC(=NC=C5)N)C=C1

DOS

IR

Vibrations