Geometry & MOs

Info

ID:	317596
PubChem CID:	126644289
Reduced:	O3N6C36H46 (1)
Stoich.:	A3B6C36D46 (1)
Weight, g/mol:	459.215806
ΔH_f, kcal/mol:	-89.89
Dipole, Da:	3.94
IP(EA), eV:	-8.67(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]pyridin-3-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CO[C@H]2CCC[C@@H]2NC(=O)C3=C(N=CC(=C3)C4=CC(=C(C=C4)C(=O)N5CCC(CC5)N6CCCC6)N)N)C

DOS

IR

Vibrations