Geometry & MOs

Info

ID:	224136
PubChem CID:	85338615
Reduced:	IO8N9C24H30 (1)
Stoich.:	AB8C9D24E30 (1)
Weight, g/mol:	699.32366
ΔH_f, kcal/mol:	-244.66
Dipole, Da:	13.6
IP(EA), eV:	-9.67(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-thiazol-5-ylmethyl N-[2-[[4-[2-(tert-butylcarbamoyl)-4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate

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

CC(C(=O)NCC(=O)N)NC(=O)CNC(=O)C1CC(CN1C(=O)C2CCCN2C(=O)C3=CC(=C(C=C3O)N=[N+]=[N-])I)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

CC(C(=O)NCC(=O)N)NC(=O)CNC(=O)C1CC(CN1C(=O)C2CCCN2C(=O)C3=CC(=C(C=C3O)N=[N+]=[N-])I)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):