Geometry & MOs

Info

ID:	82123
PubChem CID:	49855648
Reduced:	O4N5C24H33 (1)
Stoich.:	A4B5C24D33 (1)
Weight, g/mol:	455.253255
ΔH_f, kcal/mol:	-126.4
Dipole, Da:	3.56
IP(EA), eV:	-8.75(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CO[C@@]3(C)CCOC)C(=N2)N4CCOC[C@@H]4C

DOS

IR

Vibrations