Geometry & MOs

Info

ID:	7129
PubChem CID:	71324
Reduced:	N2S2O5C21H24 (1)
Stoich.:	A2B2C5D21E24 (1)
Weight, g/mol:	448.112664
ΔH_f, kcal/mol:	-168.35
Dipole, Da:	4.57
IP(EA), eV:	-9.17(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid

Drug info:

PubChemData

Smile

C1[C@H](SCC(C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3

DOS

IR

Vibrations