Geometry & MOs

Info

ID:	54293
PubChem CID:	16959928
Reduced:	S2N5O6H21C28 (1)
Stoich.:	A2B5C6D21E28 (1)
Weight, g/mol:	285.091355
ΔH_f, kcal/mol:	-65.66
Dipole, Da:	6.1
IP(EA), eV:	-8.91(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-fluorophenyl)methyl-methylamino]-3-nitrobenzonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CN2C3=C(C(C4C(S3)C(=O)N(C4=O)C5=CC=C(C=C5)[N+](=O)[O-])C6=CN=CC=C6)SC2=O

DOS

IR

Vibrations