Geometry & MOs

Info

ID:	675
PubChem CID:	3178
Reduced:	O3N4C26H27 (1)
Stoich.:	A3B4C26D27 (1)
Weight, g/mol:	443.208316
ΔH_f, kcal/mol:	-27.43
Dipole, Da:	7.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.416103
Charge, e:	1

Chem-info

IUPAC name:

[amino-[7-[2-[4-[1-(1-aminoethyl)pyrrol-3-yl]oxyphenyl]-2-carboxyethyl]naphthalen-2-yl]methylidene]azanium

Drug info:

PubChemData

Smile

CC(N)N1C=CC(=C1)OC2=CC=C(C=C2)C(CC3=CC4=C(C=C3)C=CC(=C4)C(=[NH2+])N)C(=O)O

DOS

IR

Vibrations