Geometry & MOs

Info

ID:	393661
PubChem CID:	135021448
Reduced:	SO2N3H13C17 (1)
Stoich.:	AB2C3D13E17 (1)
Weight, g/mol:	323.072848
ΔH_f, kcal/mol:	83.65
Dipole, Da:	8.14
IP(EA), eV:	-9.12(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]pyrimidine

Drug info:

PubChemData

Smile

C1=CN=C(N=C1)SCC2=CC=C(C=C2)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations