Geometry & MOs

Info

ID:	159949
PubChem CID:	57299215
Reduced:	S2N4O8H25C28 (1)
Stoich.:	A2B4C8D25E28 (1)
Weight, g/mol:	490.258006
ΔH_f, kcal/mol:	-216.11
Dipole, Da:	7.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.551824
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(2S)-2-[[2-(4-carbamimidoylbenzoyl)-4-phenylbut-3-enyl]amino]propanoyl]piperidin-4-yl]acetic acid

Drug info:

PubChemData

Smile

CN1C=CC=C1C(=O)[N+]2(C3=CC(=C4C=CC(=CC4=C3)NC(=O)NC5=CC6=C(C2(C=CC6)S(=O)(=O)O)C=C5)S(=O)(=O)O)C

DOS

IR

Vibrations