Geometry & MOs

Info

ID:	146392
PubChem CID:	53681178
Reduced:	Cl2O9N11C55H81 (1)
Stoich.:	A2B9C11D55E81 (1)
Weight, g/mol:	136.043676
ΔH_f, kcal/mol:	-228.44
Dipole, Da:	4.12
IP(EA), eV:	-8.5(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(fluoroamino)benzonitrile

Drug info:

Smile

CCCN1CCC(CC1)N2CCCC(C2=O)CC(=O)N(C)C.CC1=CC(=CC(=C1)C(=O)N(C)C/C(=N/OC/C(=N\O)/N)/C(C)C2=CC(=C(C=C2)Cl)Cl)C.CC1=CC(=CC(=C1C)OC)C(=O)N(C)C/C(=N/OC/C(=N\O)/N)/C

DOS

IR

Vibrations