Geometry & MOs

Info

ID:	415235
PubChem CID:	135088227
Reduced:	NSO5C14H19 (1)
Stoich.:	ABC5D14E19 (1)
Weight, g/mol:	626.358054
ΔH_f, kcal/mol:	-212.81
Dipole, Da:	11.44
IP(EA), eV:	-9.88(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-(pyridin-4-ylmethyl)-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=CC(=C(C=C1)C)S(=O)(=O)N2CC[C@@H]([C@H](C2)C(=O)O)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

CC1=CC(=C(C=C1)C)S(=O)(=O)N2CC[C@@H]([C@H](C2)C(=O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):