Geometry & MOs

Info

ID:	135829
PubChem CID:	51941609
Reduced:	OSCl2N2C17H19 (1)
Stoich.:	ABC2D2E17F19 (1)
Weight, g/mol:	368.143273
ΔH_f, kcal/mol:	7.69
Dipole, Da:	3.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.032969
Charge, e:	-1

Chem-info

IUPAC name:

[[4-(azepane-1-carbonyl)phenyl]methylamino]-(2-sulfanylidenepyridin-3-ylidene)methanolate

Drug info:

PubChemData

Smile

C1C[NH+](CCN(C1)C(=O)C2=C(C=CC(=C2)Cl)Cl)CC3=CC=CS3

DOS

IR

Vibrations