Geometry & MOs

Info

ID:	166368
PubChem CID:	74678338
Reduced:	ClN2O3C20H24 (1)
Stoich.:	AB2C3D20E24 (1)
Weight, g/mol:	460.111322
ΔH_f, kcal/mol:	-81.8
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.022479
Charge, e:	-1

Chem-info

IUPAC name:

4-[[4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C(C2=CC=CC=C2)[NH+]3CCC(CC3)O)Cl

DOS

IR

Vibrations