Geometry & MOs

Info

ID:	404161
PubChem CID:	135065243
Reduced:	BClN6O6C66H96 (1)
Stoich.:	ABC6D6E66F96 (1)
Weight, g/mol:	354.098249
ΔH_f, kcal/mol:	-288.44
Dipole, Da:	9.06
IP(EA), eV:	-7.59(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-acetamido-3-chloro-2-methylcyclohexyl) 4-nitrobenzoate

Drug info:

PubChemData

Smile

[B-]12(N3C4=C5C=C(C(=CC5=C3N=C6[N+]1=C(C7=CC(=C(C=C76)OCCCCCCC)OCCCCCCC)N=C8N2C(=N4)C9=CC(=C(C=C98)OCCCCCCC)OCCCCCCC)OCCCCCCC)OCCCCCCC)Cl

DOS

IR

Vibrations