Geometry & MOs

Info

ID:

317622

PubChem CID:

126644361

Reduced:

SN2O6H12C16 (1)

Stoich.:

AB2C6D12E16 (1)

Weight, g/mol:

678.325372

ΔHf, kcal/mol:

-89.5

Dipole, Da:

4.66

IP(EA), eV:

 -9.54(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-N-[(3S,4S)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations