Geometry & MOs

Info

ID:

317637

PubChem CID:

126644682

Reduced:

O2N5C31H35 (1)

Stoich.:

A2B5C31D35 (1)

Weight, g/mol:

649.374038

ΔHf, kcal/mol:

6.47

Dipole, Da:

6.84

IP(EA), eV:

 -8.51(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CNC2=C(C=C(C=N2)C3=CN(N=C3)C)C(=O)N[C@H]4CCC[C@@H]4OCC5=CC=CC=C5)C

DOS

IR

Vibrations