Geometry & MOs

Info

ID:	41759
PubChem CID:	8147044
Reduced:	ON3C21H26 (1)
Stoich.:	AB3C21D26 (1)
Weight, g/mol:	375.04444
ΔH_f, kcal/mol:	15.18
Dipole, Da:	9.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774119
Charge, e:	0

Chem-info

IUPAC name:

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-chlorophenyl)methylsulfanyl]acetate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations