Geometry & MOs

Info

ID:	30760
PubChem CID:	841808
Reduced:	N6C19H20 (1)
Stoich.:	A6B19C20 (1)
Weight, g/mol:	318.159295
ΔH_f, kcal/mol:	133.56
Dipole, Da:	6.55
IP(EA), eV:	-8.93(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=C(C=N1)[C@@H]2[C@H]3CCCC=C3C(=C(C2(C#N)C#N)N)C#N)C

DOS

IR

Vibrations