Geometry & MOs

Info

ID:	290392
PubChem CID:	104445930
Reduced:	SN7C11H15 (1)
Stoich.:	AB7C11D15 (1)
Weight, g/mol:	294.169191
ΔH_f, kcal/mol:	108.09
Dipole, Da:	7.9
IP(EA), eV:	-9.06(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-pyrazol-1-ylpropylcarbamoyl)azepane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(N=NC(=C1C(=S)N)NCCN2C=CN=N2)C

DOS

IR

Vibrations