Geometry & MOs

Info

ID:	185974
PubChem CID:	77374600
Reduced:	N6O6C21H26 (1)
Stoich.:	A6B6C21D26 (1)
Weight, g/mol:	491.274384
ΔH_f, kcal/mol:	-188.26
Dipole, Da:	7.15
IP(EA), eV:	-8.74(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[bis(ethylamino)methylideneamino]-2-[[1-(3-carboxyoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC(CNC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N)C4=CC=C(C=C4)CC(=O)O

DOS

IR

Vibrations