Geometry & MOs

Info

ID:	39083
PubChem CID:	8139663
Reduced:	ClSN2O4H19C20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	410.231791
ΔH_f, kcal/mol:	-98.08
Dipole, Da:	5.01
IP(EA), eV:	-8.99(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-nitrobenzamide

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=CC=CC=C2S1)N(C)C(=O)COC(=O)COC3=CC=CC=C3Cl

DOS

IR

Vibrations