Geometry & MOs

Info

ID:	397309
PubChem CID:	135030023
Reduced:	SO3C46H61 (2)
Stoich.:	AB3C46D61 (2)
Weight, g/mol:	211.005162
ΔH_f, kcal/mol:	-223.58
Dipole, Da:	3.06
IP(EA), eV:	-7.71(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(nitromethyl)-1H-thieno[3,2-d]pyrimidin-4-one

Drug info:

Smile

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=C(SC(=C2C3=CC(=C(C(=C3)C(C)(C)C)[O])C(C)(C)C)C4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C)C5=C(C(=C6C=C(C(=O)C(=C6)C(C)(C)C)C(C)(C)C)C(=C7C=C(C(=O)C(=C7)C(C)(C)C)C(C)(C)C)S5)C8=CC(=C(C(=C8)C(C)(C)C)[O])C(C)(C)C

DOS

IR

Vibrations