Geometry & MOs

Info

ID:	46738
PubChem CID:	10526813
Reduced:	ClOSN3H20C24 (1)
Stoich.:	ABCD3E20F24 (1)
Weight, g/mol:	434.154997
ΔH_f, kcal/mol:	89.23
Dipole, Da:	4.42
IP(EA), eV:	-8.56(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C23CC(=NC4=CC=CC=C4N2C(=NO3)C5=CC=C(C=C5)Cl)SC

DOS

IR

Vibrations