Geometry & MOs

Info

ID:	423170
PubChem CID:	135119046
Reduced:	FN5O6C34H40 (1)
Stoich.:	AB5C6D34E40 (1)
Weight, g/mol:	354.139113
ΔH_f, kcal/mol:	-174.6
Dipole, Da:	3.98
IP(EA), eV:	-8.96(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5S)-9-(2,3-difluoro-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

Drug info:

PubChemData

Smile

CN1C=CC=C1C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(CCCNC(=O)C4=CC(=C(C=C4)OC)O3)C(=O)CC5=CC(=CC=C5)F

DOS

IR

Vibrations