Geometry & MOs

Info

ID:	33226
PubChem CID:	7885503
Reduced:	N3O4C21H27 (1)
Stoich.:	A3B4C21D27 (1)
Weight, g/mol:	427.192963
ΔH_f, kcal/mol:	-140.2
Dipole, Da:	9.88
IP(EA), eV:	-9.51(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NCC(=O)OCC(=O)N(C)C2(CCCCC2)C#N)C

DOS

IR

Vibrations