Geometry & MOs

Info

ID:	443756
PubChem CID:	135259929
Reduced:	F2O2N7H21C22 (1)
Stoich.:	A2B2C7D21E22 (1)
Weight, g/mol:	447.288577
ΔH_f, kcal/mol:	-35.06
Dipole, Da:	6.49
IP(EA), eV:	-9.16(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2N=CC(=N2)NC(=O)CC3=CN=C(C=C3)N4CCC(C4)(F)F)C#N

DOS

IR

Vibrations