Geometry & MOs

Info

ID:	322597
PubChem CID:	126670613
Reduced:	N3H27C31 (1)
Stoich.:	A3B27C31 (1)
Weight, g/mol:	404.228677
ΔH_f, kcal/mol:	112.4
Dipole, Da:	1.04
IP(EA), eV:	-7.87(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-9-(cyclopropylmethyl)-4-(3,3,3-trifluoro-1-hydroxypropyl)-4,9-diazatricyclo[4.3.1.03,8]decan-2-yl] 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1NC2=CC=C(C=C2)C3=CC=CC=C3)N)NC4=CC=C(C=C4)C5=CC=CC=C5

DOS

IR

Vibrations