Geometry & MOs

Info

ID:	223509
PubChem CID:	85335143
Reduced:	O4N6C19H21 (1)
Stoich.:	A4B6C19D21 (1)
Weight, g/mol:	396.172545
ΔH_f, kcal/mol:	-68.55
Dipole, Da:	6.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.825111
Charge, e:	0

Chem-info

IUPAC name:

2-[2,6-dimethyl-3-[(4-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=NC(=[N+]3CCNCC3)N2C4=CC=CC=C4C=C)N(C1=O)C(=O)O

DOS

IR

Vibrations