Geometry & MOs

Info

ID:	418408
PubChem CID:	135104581
Reduced:	NO2C9H11 (2)
Stoich.:	AB2C9D11 (2)
Weight, g/mol:	644.368619
ΔH_f, kcal/mol:	-118.12
Dipole, Da:	5.04
IP(EA), eV:	-8.23(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,7S,10R)-4-benzyl-17-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC2=C(C=C1)OCC(=C2)CN3C[C@@H]4COC[C@H](C3)NC4=O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC2=C(C=C1)OCC(=C2)CN3C[C@@H]4COC[C@H](C3)NC4=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):