Geometry & MOs

Info

ID:	420539
PubChem CID:	135113727
Reduced:	SN2O2C17H24 (1)
Stoich.:	AB2C2D17E24 (1)
Weight, g/mol:	370.164105
ΔH_f, kcal/mol:	-78.88
Dipole, Da:	2.99
IP(EA), eV:	-8.74(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1C(=O)N2CCCN(CC2)C(=O)CSC

DOS

IR

Vibrations