Geometry & MOs

Info

ID:	360219
PubChem CID:	127300862
Reduced:	O2N6C19H30 (1)
Stoich.:	A2B6C19D30 (1)
Weight, g/mol:	364.179379
ΔH_f, kcal/mol:	-6.99
Dipole, Da:	4.32
IP(EA), eV:	-8.94(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=NOC(=N1)CCC(=O)N2CCCN(CC2)CC3=CN(N=C3)C

DOS

IR

Vibrations