Geometry & MOs

Info

ID:	30711
PubChem CID:	841755
Reduced:	BrON3C14H16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	318.169191
ΔH_f, kcal/mol:	-0.48
Dipole, Da:	1.95
IP(EA), eV:	-8.86(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-adamantyl)-2,5-dimethyl-4-nitropyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CCN1C(=C(C=N1)Br)C(=O)NC2=CC(=CC(=C2)C)C

DOS

IR

Vibrations