Geometry & MOs

Info

ID:	138720
PubChem CID:	52415375
Reduced:	NOC6H9 (3)
Stoich.:	ABC6D9 (3)
Weight, g/mol:	400.17918
ΔH_f, kcal/mol:	-113.61
Dipole, Da:	5.23
IP(EA), eV:	-8.25(0.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]urea

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H](CN(C1)C[C@@H](C)NC(=O)NC2=CC3=C(C=C2)OCO3)C

DOS

IR

Vibrations