Geometry & MOs

Info

ID:	297130
PubChem CID:	117609902
Reduced:	O3N7C23H23 (1)
Stoich.:	A3B7C23D23 (1)
Weight, g/mol:	342.149891
ΔH_f, kcal/mol:	43.0
Dipole, Da:	6.52
IP(EA), eV:	-8.38(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoyl chloride

Drug info:

PubChemData

Smile

CC1=C(C=C(C=N1)NC(=O)C2=NOC(=C2)C3CC3)C4=NC(=C5C(=C4)NC=N5)N6CCOCC6

DOS

IR

Vibrations