Geometry & MOs

Info

ID:	415835
PubChem CID:	135088836
Reduced:	N3O3C23H31 (1)
Stoich.:	A3B3C23D31 (1)
Weight, g/mol:	394.174001
ΔH_f, kcal/mol:	-142.89
Dipole, Da:	2.56
IP(EA), eV:	-8.84(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N(C)[C@@H]2C[C@@H]3CC(=O)NC[C@@H]3C2)NC(=O)C4CCCC4

DOS

IR

Vibrations