Geometry & MOs

Info

ID:	314055
PubChem CID:	126620156
Reduced:	SO8N9C63H75 (1)
Stoich.:	AB8C9D63E75 (1)
Weight, g/mol:	307.068985
ΔH_f, kcal/mol:	-172.8
Dipole, Da:	14.77
IP(EA), eV:	-8.63(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3,3-difluoro-5-nitrosopentyl) 4-methylbenzenesulfonate

Drug info:

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CN4CCC(CC4)OC5CC(C5)NC(=O)C6=CC7=C(C=C6)C8=C(N7[C@@H](C9CCOCC9)C1=CC=CC=C1)C=C(C=N8)C1=C(ON=C1C)C)O

DOS

IR

Vibrations