Geometry & MOs

Info

ID:	445785
PubChem CID:	135269517
Reduced:	O3N4C26H28 (1)
Stoich.:	A3B4C26D28 (1)
Weight, g/mol:	408.241293
ΔH_f, kcal/mol:	-12.9
Dipole, Da:	4.49
IP(EA), eV:	-9.24(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(3R,5S)-4-[(5-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CC(N1C(=O)C2=CC=CC=C2C3=CN=CC=C3)C)CC4=CC=C(C=C4)C(=O)NO

DOS

IR

Vibrations