Geometry & MOs

Info

ID:	445093
PubChem CID:	135264524
Reduced:	SN4O4C36H42 (1)
Stoich.:	AB4C4D36E42 (1)
Weight, g/mol:	501.262757
ΔH_f, kcal/mol:	-95.63
Dipole, Da:	5.3
IP(EA), eV:	-9.29(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H](C(=O)O)NC([C@H](CC1=CC=C(C=C1)C2=NC=C(C=N2)/C=C\CCCC3=CC=CC=C3)NC(=O)C4=CC=C(S4)C(C)(C)C)O

DOS

IR

Vibrations