Geometry & MOs

Info

ID:	47178
PubChem CID:	10530333
Reduced:	O2N3H27C36 (1)
Stoich.:	A2B3C27D36 (1)
Weight, g/mol:	533.279075
ΔH_f, kcal/mol:	128.38
Dipole, Da:	6.26
IP(EA), eV:	-8.48(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-7-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)CCN3C2=CC(C4(C5=CC=CC=C5C6=CC=CC=C64)C(=C3C#N)C#N)C7=CC=CC=C7)OC

DOS

IR

Vibrations