Geometry & MOs

Info

ID:	420484
PubChem CID:	135113402
Reduced:	N3O3C17H25 (1)
Stoich.:	A3B3C17D25 (1)
Weight, g/mol:	671.379518
ΔH_f, kcal/mol:	-34.46
Dipole, Da:	3.59
IP(EA), eV:	-9.18(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-[4-(1H-pyrazol-4-yl)butanoyl]-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

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)CC3=CC(=NO3)C(C)C

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

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)CC3=CC(=NO3)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):