Geometry & MOs

Info

ID:	159450
PubChem CID:	57280213
Reduced:	BrN2O3C5H7 (1)
Stoich.:	AB2C3D5E7 (1)
Weight, g/mol:	436.106848
ΔH_f, kcal/mol:	-78.15
Dipole, Da:	4.85
IP(EA), eV:	-9.52(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

C1=C(NO[C@@H]1[C@@H](C(=O)O)N)Br

DOS

IR

Vibrations