Geometry & MOs

Info

ID:	361182
PubChem CID:	127302126
Reduced:	SO2N5C19H21 (1)
Stoich.:	AB2C5D19E21 (1)
Weight, g/mol:	352.164774
ΔH_f, kcal/mol:	14.84
Dipole, Da:	6.9
IP(EA), eV:	-8.76(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cinnoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CN2CCN(CC2)C(=O)C3=NN(C4=CC=CC=C4C3=O)C

DOS

IR

Vibrations