Geometry & MOs

Info

ID:	82681
PubChem CID:	49856335
Reduced:	BClNO2C19H29 (1)
Stoich.:	ABCD2E19F29 (1)
Weight, g/mol:	313.221309
ΔH_f, kcal/mol:	-154.93
Dipole, Da:	5.55
IP(EA), eV:	-8.82(0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-2-(2-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H](CC4=CC=CC=C4C)N.Cl

DOS

IR

Vibrations