Geometry & MOs

Info

ID:	30757
PubChem CID:	841803
Reduced:	N5C17H21 (1)
Stoich.:	A5B17C21 (1)
Weight, g/mol:	332.174945
ΔH_f, kcal/mol:	70.16
Dipole, Da:	4.69
IP(EA), eV:	-8.76(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=NN1C)C2=C(C(=NC3=C2CCCCCC3)N)C#N

DOS

IR

Vibrations