Geometry & MOs

Info

ID:	228270
PubChem CID:	87563783
Reduced:	O4N5H9C12 (1)
Stoich.:	A4B5C9D12 (1)
Weight, g/mol:	841.216935
ΔH_f, kcal/mol:	98.47
Dipole, Da:	5.22
IP(EA), eV:	-9.81(-1.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-fluoro-6-pyrrolidin-1-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone

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

C1=CC(=CC=C1N(C2=CC=C(C=C2)[N+](=O)[O-])N=N)[N+](=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

C1=CC(=CC=C1N(C2=CC=C(C=C2)[N+](=O)[O-])N=N)[N+](=O)[O-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):