Geometry & MOs

Info

ID:	166911
PubChem CID:	74753067
Reduced:	N3O3C27H34 (1)
Stoich.:	A3B3C27D34 (1)
Weight, g/mol:	362.101505
ΔH_f, kcal/mol:	-42.39
Dipole, Da:	5.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753149
Charge, e:	0

Chem-info

IUPAC name:

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)N2CC[NH+](CC2)CCOC3=CC=CC=C3)C(=O)C=CC4=CC=CC=C4

DOS

IR

Vibrations