Geometry & MOs

Info

ID:	81876
PubChem CID:	49855287
Reduced:	S2N3O3H21C27 (1)
Stoich.:	A2B3C3D21E27 (1)
Weight, g/mol:	490.105939
ΔH_f, kcal/mol:	-4.69
Dipole, Da:	4.7
IP(EA), eV:	-8.73(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(E)-(3-nitrophenyl)methylideneamino]-3-[3-oxo-4-(phenylcarbamothioyl)-1,4-benzoxazin-7-yl]urea

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2=NC(=CS2)C3=CC=C(C=C3)N4C(=O)CSC45C6=CC=CC=C6NC5=O

DOS

IR

Vibrations