Geometry & MOs

Info

ID:	140964
PubChem CID:	52790694
Reduced:	F2O2N3C21H32 (1)
Stoich.:	A2B2C3D21E32 (1)
Weight, g/mol:	469.193632
ΔH_f, kcal/mol:	-172.36
Dipole, Da:	17.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.956468
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NC[C@H]1CCC[NH+](C1)C(C)C)NC(=O)C2=C(C=CC=C2F)F

DOS

IR

Vibrations