Geometry & MOs

Info

ID:	142820
PubChem CID:	53096474
Reduced:	SN2O6H22C24 (1)
Stoich.:	AB2C6D22E24 (1)
Weight, g/mol:	461.140927
ΔH_f, kcal/mol:	-165.79
Dipole, Da:	6.29
IP(EA), eV:	-8.74(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(cyanomethyl)phenyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2CN(C3=CC=CC=C3O2)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations