Geometry & MOs

Info

ID:	315875
PubChem CID:	126629227
Reduced:	O5N6C34H46 (1)
Stoich.:	A5B6C34D46 (1)
Weight, g/mol:	298.009825
ΔH_f, kcal/mol:	-182.1
Dipole, Da:	6.16
IP(EA), eV:	-8.68(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-amino-2-chlorophenyl)sulfanylmethyl]-4-chloroaniline

Drug info:

PubChemData

Smile

CCN1CCC2(CC1)/C=C/C3=CC4=C(C=C3)C=CC(=N4)[C@H](OC(=O)C5CCCN(N5)C(=O)[C@@H](NC(=O)[C@@H](NC2=O)C(C)C)C)C

DOS

IR

Vibrations