Geometry & MOs

Info

ID:	327654
PubChem CID:	126690651
Reduced:	BrSN2O3C11H13 (1)
Stoich.:	ABC2D3E11F13 (1)
Weight, g/mol:	638.299202
ΔH_f, kcal/mol:	-59.79
Dipole, Da:	4.25
IP(EA), eV:	-9.99(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[hydroxy-[4-[(2-phenylacetyl)amino]phenyl]methyl]amino]acetic acid

Drug info:

PubChemData

Smile

C=CCCN1CCOC2=C(S1(=O)=O)C=C(C=N2)Br

DOS

IR

Vibrations