Geometry & MOs

Info

ID:

190777

PubChem CID:

78055342

Reduced:

PN7O10C43H52 (1)

Stoich.:

AB7C10D43E52 (1)

Weight, g/mol:

394.24811

ΔHf, kcal/mol:

-272.27

Dipole, Da:

11.79

IP(EA), eV:

 -8.74(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[3-(azetidin-1-ylmethyl)phenyl]methyl]pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)OC1CC(OC1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5CC(C(=O)NC5=O)CN6C=C(N=C6)[N+](=O)[O-]

DOS

IR

Vibrations