Geometry & MOs

Info

ID:	425809
PubChem CID:	135128094
Reduced:	ON2H18C20 (1)
Stoich.:	AB2C18D20 (1)
Weight, g/mol:	396.231397
ΔH_f, kcal/mol:	52.28
Dipole, Da:	3.35
IP(EA), eV:	-8.79(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3H-azepin-4-yl)-6-[(1E,4Z)-8-ethylcycloocta-1,4,6-trien-1-yl]-N,N-dimethylquinazolin-4-amine

Drug info:

PubChemData

Smile

CC(=NCC1=CN=CC=C1)C2=CC=CC(=C2)C3=CC=C(C=C3)O

DOS

IR

Vibrations