Geometry & MOs

Info

ID:	167675
PubChem CID:	74857273
Reduced:	NSO3C11H13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	303.115381
ΔH_f, kcal/mol:	-101.72
Dipole, Da:	4.97
IP(EA), eV:	-9.21(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C=CC(=O)NC(C)C(=O)O

DOS

IR

Vibrations