Geometry & MOs

Info

ID:	136643
PubChem CID:	52077366
Reduced:	ClSO3N4C26H29 (1)
Stoich.:	ABC3D4E26F29 (1)
Weight, g/mol:	513.172715
ΔH_f, kcal/mol:	-52.44
Dipole, Da:	6.63
IP(EA), eV:	-9.17(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-chloro-2-[(4-methylphenyl)methylsulfonyl]-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]pyrimidine-5-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

CC1=CC=C(C=C1)CS(=O)(=O)C2=NC=C(C(=N2)Cl)C(=O)NC[C@@H](C3=CC=C(C=C3)C)N4CCCC4

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)CS(=O)(=O)C2=NC=C(C(=N2)Cl)C(=O)NC[C@@H](C3=CC=C(C=C3)C)N4CCCC4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):