Geometry & MOs

Info

ID:	147900
PubChem CID:	53787559
Reduced:	NH25C31 (1)
Stoich.:	AB25C31 (1)
Weight, g/mol:	293.081871
ΔH_f, kcal/mol:	126.3
Dipole, Da:	1.38
IP(EA), eV:	-8.0(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-benzyl-5-chloro-4-formyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=CC1=CC=C(C2=CC=CC=C12)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations