Geometry & MOs

Info

ID:

310743

PubChem CID:

126587033

Reduced:

ClO4N8C33H39 (1)

Stoich.:

AB4C8D33E39 (1)

Weight, g/mol:

702.34088

ΔHf, kcal/mol:

54.06

Dipole, Da:

9.53

IP(EA), eV:

 -8.1(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[4-[4-[[5-chloro-4-[(3-nitrophenyl)methylamino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propyl]-2-[(1S,3S,6R)-7-methyl-2-tricyclo[4.2.1.03,7]nonanyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)N2CCN(CC2)CCCNC(=O)CC3C[C@H]4CC4=C3)NC5=NC=C(C(=N5)NCC6=CC(=CC=C6)[N+](=O)[O-])Cl

DOS

IR

Vibrations