Geometry & MOs

Info

ID:	138483
PubChem CID:	52372529
Reduced:	ON4C20H25 (1)
Stoich.:	AB4C20D25 (1)
Weight, g/mol:	312.163791
ΔH_f, kcal/mol:	10.96
Dipole, Da:	3.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800926
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-1-(2-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=CC(=C(N=C2C=C1)C)C(=O)NC[C@@H](C)C[N+]3=C(NC=C3)C

DOS

IR

Vibrations