Geometry & MOs

Info

ID:	79554
PubChem CID:	49829482
Reduced:	NO6H24C26 (1)
Stoich.:	AB6C24D26 (1)
Weight, g/mol:	443.162725
ΔH_f, kcal/mol:	-192.1
Dipole, Da:	6.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758947
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

Drug info:

PubChemData

Smile

CCCC(C(=O)[O-])NC(=O)CC1=C(C2=C(C=C(C3=C2OC=C3C4=CC=CC=C4)C)OC1=O)C

DOS

IR

Vibrations