Geometry & MOs

Info

ID:	82122
PubChem CID:	49855647
Reduced:	ClNSO6H16C24 (1)
Stoich.:	ABCD6E16F24 (1)
Weight, g/mol:	455.253255
ΔH_f, kcal/mol:	-144.47
Dipole, Da:	6.07
IP(EA), eV:	-9.16(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[4-[(7S)-7-(2-methoxyethyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2C(=O)/C(=C\C3=CC(=CC=C3)OC(=O)C4=CC=CS4)/C(=O)NC2=O)Cl

DOS

IR

Vibrations