Geometry & MOs

Info

ID:	307157
PubChem CID:	125275512
Reduced:	O4N5H11C12 (1)
Stoich.:	A4B5C11D12 (1)
Weight, g/mol:	367.099063
ΔH_f, kcal/mol:	31.83
Dipole, Da:	8.88
IP(EA), eV:	-9.62(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(thiophen-2-ylmethyl)-5H-pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CC1=NN=C(C1)C(=O)NNC=C2C=C(C=CC2=O)[N+](=O)[O-]

DOS

IR

Vibrations