Geometry & MOs

Info

ID:	436169
PubChem CID:	135194290
Reduced:	FPN5O7C14H19 (1)
Stoich.:	ABC5D7E14F19 (1)
Weight, g/mol:	218.141913
ΔH_f, kcal/mol:	-345.12
Dipole, Da:	3.01
IP(EA), eV:	-8.91(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO[C@H](C(=O)C)P(=O)(O)O)O)F)N

DOS

IR

Vibrations