Geometry & MOs

Info

ID:	335962
PubChem CID:	127254969
Reduced:	N4O5C22H22 (1)
Stoich.:	A4B5C22D22 (1)
Weight, g/mol:	397.175004
ΔH_f, kcal/mol:	-102.39
Dipole, Da:	2.74
IP(EA), eV:	-9.06(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(4-oxo-1H-1,2,3-benzotriazin-6-yl)urea

Drug info:

PubChemData

Smile

CC12CC(C(C(=O)N1CCCC3=NC(=NO3)C4=CC=CO4)C(=O)N)C5=CC=CC=C5O2

DOS

IR

Vibrations