Geometry & MOs

Info

ID:	147367
PubChem CID:	53787023
Reduced:	N2S2O3C28H40 (1)
Stoich.:	A2B2C3D28E40 (1)
Weight, g/mol:	431.217304
ΔH_f, kcal/mol:	-133.58
Dipole, Da:	1.77
IP(EA), eV:	-8.37(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[4-(1-butylcyclohexyl)phenyl]pyrimidin-2-yl]-2,6-difluorobenzonitrile

Drug info:

PubChemData

Smile

CCSCC(CC(C)C)NCC1=CC(=C(C=C1)C(=O)N[C@@H](CCSC)C(=O)O)C2=CC=CC=C2C

DOS

IR

Vibrations