Geometry & MOs

Info

ID:	308370
PubChem CID:	125326617
Reduced:	O5N6C17H20 (1)
Stoich.:	A5B6C17D20 (1)
Weight, g/mol:	449.128838
ΔH_f, kcal/mol:	-105.1
Dipole, Da:	5.01
IP(EA), eV:	-9.75(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-[2-(5-chloro-2H-indol-3-yl)ethyl]-N-[(2R)-2-(ethoxymethyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-5-oxopyrrolidine-3-carboxamide

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=C(C=C1)CN[C@H]2N=C3C(=NC(=NC3=O)N)N2[C@H]4[C@@H]([C@H]([C@H](O4)CO)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=C(C=C1)CN[C@H]2N=C3C(=NC(=NC3=O)N)N2[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):