Geometry & MOs

Info

ID:	427556
PubChem CID:	135159858
Reduced:	ClIS3N4O4C22H22 (1)
Stoich.:	ABC3D4E4F22G22 (1)
Weight, g/mol:	678.96454
ΔH_f, kcal/mol:	-47.7
Dipole, Da:	4.52
IP(EA), eV:	-9.2(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6S)-3-(2-chloro-4-iodophenyl)-6-(cyclopropylsulfonylamino)-N-ethyl-1-(1,3-thiazol-2-ylsulfinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-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

CCOC(=O)C1=C2C[C@@H](CN2C(=N[C@H]1C3=C(C=C(C=C3)I)Cl)SC4=NC=CS4)NS(=O)(=O)C5CC5

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

CCOC(=O)C1=C2C[C@@H](CN2C(=N[C@H]1C3=C(C=C(C=C3)I)Cl)SC4=NC=CS4)NS(=O)(=O)C5CC5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):