Geometry & MOs

Info

ID:	133368
PubChem CID:	51516491
Reduced:	N2C27H34 (1)
Stoich.:	A2B27C34 (1)
Weight, g/mol:	402.148752
ΔH_f, kcal/mol:	0.75
Dipole, Da:	0.66
IP(EA), eV:	-8.1(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-4-olate

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)CNC34CC5C[C@@](C3)(C[C@](C5)(C4)C)C)C6=CC=CC=C61

DOS

IR

Vibrations