Geometry & MOs

Info

ID:	438064
PubChem CID:	135227577
Reduced:	SN2O6H17C18 (1)
Stoich.:	AB2C6D17E18 (1)
Weight, g/mol:	390.088557
ΔH_f, kcal/mol:	-103.68
Dipole, Da:	2.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.982267
Charge, e:	0

Chem-info

IUPAC name:

[4-[[6-(hydroxycarbamoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]methanesulfinic acid

Drug info:

PubChemData

Smile

CC1C(=O)N(C2=C(O1)C=CC(=C2)C(=O)NO)CC3=CC=C(C=C3)CS(=O)[O-]

DOS

IR

Vibrations