Geometry & MOs

Info

ID:	132945
PubChem CID:	51449492
Reduced:	SN2O4H21C27 (1)
Stoich.:	AB2C4D21E27 (1)
Weight, g/mol:	340.075587
ΔH_f, kcal/mol:	-20.0
Dipole, Da:	6.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769063
Charge, e:	-1

Chem-info

IUPAC name:

(3S,4R)-3-ethoxycarbonyl-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazol-2-olate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C(=C2[C@H](N(C(=O)C2=O)C3=NC4=C(S3)C=C(C=C4)C)C5=CC=CC=C5)[O-]

DOS

IR

Vibrations