Geometry & MOs

Info

ID:	186331
PubChem CID:	77421231
Reduced:	BNO4C25H29 (1)
Stoich.:	ABC4D25E29 (1)
Weight, g/mol:	519.9626
ΔH_f, kcal/mol:	-116.41
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781652
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-bromo-4-(3,4-dichlorophenyl)-2-morpholin-4-yl-7-oxo-4,5,6,7a-tetrahydro-3aH-thieno[2,3-c]pyridine-5-carboxylate

Drug info:

PubChemData

Smile

[B](C=O)N1C(CC(C1=O)(C)COC2CCCCO2)CC3=CC=C(C=C3)C4=CC=CC=C4

DOS

IR

Vibrations