Geometry & MOs

Info

ID:	421172
PubChem CID:	135115508
Reduced:	N2O3C17H18 (1)
Stoich.:	A2B3C17D18 (1)
Weight, g/mol:	352.182064
ΔH_f, kcal/mol:	-81.08
Dipole, Da:	2.92
IP(EA), eV:	-9.55(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexyl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CN1C(=O)C2=CC=C(C=C2)O)O)CC3=CC=NC=C3

DOS

IR

Vibrations