Geometry & MOs

Info

ID:	215335
PubChem CID:	85084561
Reduced:	N8O9C42H56 (1)
Stoich.:	A8B9C42D56 (1)
Weight, g/mol:	816.272357
ΔH_f, kcal/mol:	-374.69
Dipole, Da:	5.13
IP(EA), eV:	-8.76(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

calcium;2-[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoate

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(C(C)O)NC(=O)C5CCCN5C(=O)CN

DOS

IR

Vibrations