Geometry & MOs

Info

ID:	422398
PubChem CID:	135117764
Reduced:	SO4N5C20H23 (1)
Stoich.:	AB4C5D20E23 (1)
Weight, g/mol:	343.169605
ΔH_f, kcal/mol:	-27.6
Dipole, Da:	5.57
IP(EA), eV:	-9.35(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)C(=O)CCSC3=NN=C(O3)C4=CC=NC=C4

DOS

IR

Vibrations