Geometry & MOs

Info

ID:	1040
PubChem CID:	3701
Reduced:	NO4C31H43 (1)
Stoich.:	AB4C31D43 (1)
Weight, g/mol:	493.319209
ΔH_f, kcal/mol:	-164.05
Dipole, Da:	6.21
IP(EA), eV:	-9.4(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-[6-[1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CCC1CCC2C1C=CC(C2C(=O)C3=CC=CN3)C=CC=C(CC)C4C(CCC(O4)C(C)C(=O)O)C

DOS

IR

Vibrations