Geometry & MOs

Info

ID:	218008
PubChem CID:	85088734
Reduced:	SN2O2C9H10 (2)
Stoich.:	AB2C2D9E10 (2)
Weight, g/mol:	420.251189
ΔH_f, kcal/mol:	-88.65
Dipole, Da:	5.36
IP(EA), eV:	-9.23(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

17-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)heptadec-10-enoic acid

Drug info:

PubChemData

Smile

C1CCC(C1)C=C(C2=CSC(=N2)N)C(=O)NC3C4N(C3=O)C(=CCS4)C(=O)O

DOS

IR

Vibrations