Geometry & MOs

Info

ID:	414396
PubChem CID:	135087354
Reduced:	O4N5C19H25 (1)
Stoich.:	A4B5C19D25 (1)
Weight, g/mol:	347.220892
ΔH_f, kcal/mol:	-122.75
Dipole, Da:	5.24
IP(EA), eV:	-9.28(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N[C@@]1(CCOC2([C@H]1O)CCN(CC2)C(=O)C3=CN4C=CC=NC4=N3)C

DOS

IR

Vibrations