Geometry & MOs

Info

ID:	423374
PubChem CID:	135119391
Reduced:	O3N4C21H28 (1)
Stoich.:	A3B4C21D28 (1)
Weight, g/mol:	349.130553
ΔH_f, kcal/mol:	-41.99
Dipole, Da:	5.12
IP(EA), eV:	-8.75(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-chloro-1-methylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

Drug info:

PubChemData

Smile

CN(C)[C@@H]1CCC[C@H]1NC(=O)C2=C(ON=C2N3CCOCC3)C4=CC=CC=C4

DOS

IR

Vibrations