Geometry & MOs

Info

ID:	416513
PubChem CID:	135089531
Reduced:	O2N4C17H22 (1)
Stoich.:	A2B4C17D22 (1)
Weight, g/mol:	363.146203
ΔH_f, kcal/mol:	-42.45
Dipole, Da:	3.66
IP(EA), eV:	-9.63(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-chloro-1-methylpyrrol-2-yl)-[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)C)CC(=O)N[C@H]2COC[C@H]2CC3=CC=NC=C3

DOS

IR

Vibrations