Geometry & MOs

Info

ID:	447001
PubChem CID:	135279426
Reduced:	FN2O4C27H27 (1)
Stoich.:	AB2C4D27E27 (1)
Weight, g/mol:	391.02153
ΔH_f, kcal/mol:	-132.52
Dipole, Da:	11.31
IP(EA), eV:	-9.41(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-ethenyl-4-(6-iodo-2-methylpyrimidin-4-yl)-6-methyl-1,4-oxazepane-5-thiol

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C2=CC(=C(C=C2)F)COC3=CN=C(C=C3)[C@H]4CC4C(=O)O)C)C(=O)N(C)C

DOS

IR

Vibrations