Geometry & MOs

Info

ID:	323693
PubChem CID:	126675754
Reduced:	BrO2N4C21H27 (1)
Stoich.:	AB2C4D21E27 (1)
Weight, g/mol:	423.288577
ΔH_f, kcal/mol:	-46.56
Dipole, Da:	3.03
IP(EA), eV:	-8.93(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)CO[C@H]2CN(C[C@@H]2NC(=O)C3=C(N=CC(=C3)Br)N)C)C

DOS

IR

Vibrations