Geometry & MOs

Info

ID:	42002
PubChem CID:	8148091
Reduced:	NO2C9H12 (2)
Stoich.:	AB2C9D12 (2)
Weight, g/mol:	423.198048
ΔH_f, kcal/mol:	-166.71
Dipole, Da:	6.07
IP(EA), eV:	-9.0(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1R)-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(O1)CN(C)C(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O

DOS

IR

Vibrations