Geometry & MOs

Info

ID:	308263
PubChem CID:	125325050
Reduced:	ClOS2N4H23C26 (1)
Stoich.:	ABC2D4E23F26 (1)
Weight, g/mol:	506.100181
ΔH_f, kcal/mol:	110.52
Dipole, Da:	5.85
IP(EA), eV:	-8.75(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-benzylsulfanyl-5-chloro-N-[(R)-[(2S)-2,3-dihydrothiophen-2-yl]-(2H-indol-3-yl)methyl]-N-methylpyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

CN([C@@H]([C@H]1CC=CS1)C2=C3C=CC=CC3=NC2)C(=O)C4=NC(=NC=C4Cl)SCC5=CC=CC=C5

DOS

IR

Vibrations