Geometry & MOs

Info

ID:	414766
PubChem CID:	135087728
Reduced:	NO2C21H31 (1)
Stoich.:	AB2C21D31 (1)
Weight, g/mol:	394.186572
ΔH_f, kcal/mol:	-121.66
Dipole, Da:	5.32
IP(EA), eV:	-9.0(0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(5-methyl-1H-imidazole-4-carbonyl)-1,4-diazepan-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

CC[C@]1(CCC[C@H]2[C@@H]1CN(C2)C(=O)CCC3=CC(=CC(=C3)C)C)O

DOS

IR

Vibrations