Geometry & MOs

Info

ID:

444364

PubChem CID:

135262197

Reduced:

ClN6H13C17 (1)

Stoich.:

AB6C13D17 (1)

Weight, g/mol:

552.23975

ΔHf, kcal/mol:

136.16

Dipole, Da:

2.15

IP(EA), eV:

 -9.06(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4S)-1-[[4-[(3-fluoropyridin-4-yl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-[(4-methoxyphenyl)methylideneamino]piperidin-3-ol

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)C2=NN3C=CC=C3C(=N2)NC4=C(C=NC=C4)Cl

DOS

IR

Vibrations