Geometry & MOs

Info

ID:	218316
PubChem CID:	85089164
Reduced:	NOC9H11 (3)
Stoich.:	ABC9D11 (3)
Weight, g/mol:	447.263425
ΔH_f, kcal/mol:	-31.96
Dipole, Da:	5.3
IP(EA), eV:	-9.15(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[4-[[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]methyl]phenyl]prop-2-enyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C(C)(C)CCCON=C(C1=CC=CC=C1)C(CC2=CC=CC=C2)N3C=CN=C3

DOS

IR

Vibrations