Geometry & MOs

Info

ID:	416608
PubChem CID:	135089814
Reduced:	OF2N5H21C22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	348.125612
ΔH_f, kcal/mol:	-37.63
Dipole, Da:	4.4
IP(EA), eV:	-9.21(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5R)-7-(6-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

Drug info:

PubChemData

Smile

C1CC2(CCC3=CN=C(N=C32)C4=CC=CC=C4)CN(C1)C(=O)C5=NN(C=C5)C(F)F

DOS

IR

Vibrations